Wissenschaftliche Artikel

Siebenhofer, M., Nenning, A., Wilson, G. E., Kilner, J. A., Rameshan, C., Kubicek, M., Fleig, J., & Blaha, P. (2023). Electronic and ionic effects of sulphur and other acidic adsorbates on the surface of an SOFC cathode material. Journal of Materials Chemistry A: Materials for Energy and Sustainability, 11(13), 7213–7226. https://doi.org/10.1039/d3ta00978e ( reposiTUm)

Kovács, P., Blaha, P., & Madsen, G. K. H. (2023). Origin of the success of mGGAs for bandgaps. Journal of Chemical Physics, 159(24), Article 244118. https://doi.org/10.1063/5.0179260 ( reposiTUm)

Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., … Pizzi, G. (2023). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics. https://doi.org/10.1038/s42254-023-00655-3 ( reposiTUm)

Chen, J.-L., Blaha, P., & Kaltsoyannis, N. (2023). DFT + U simulation of the X-ray absorption near-edge structure of bulk UO₂ and PuO₂. The Journal of Physical Chemistry C, 127(36), 17994–18000. https://doi.org/10.1021/acs.jpcc.3c03143 ( reposiTUm)

Yao, X., Gaudet, J., Verma, R., Graf, D., Yang, H.-Y., Bahrami, F., Zhang, R., Aczel, A., Subedi, S., Torchinsky, D., Sun, J., Bansil, A., Huang, S. M., Singh, B., Blaha, P., Nikolić, P., & Tafti, F. (2023). Large topological hall effect and spiral magnetic order in the Weyl semimetal SmAlSi. Physical Review X, 13(1), Article 011035. https://doi.org/10.1103/PhysRevX.13.011035 ( reposiTUm)

Blaha, P., & Chermette, H. (2022). Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday. Computation, 10(5), 78. https://doi.org/10.3390/computation10050078 ( reposiTUm)

Rubel, O., & Blaha, P. (2022). Length-Gauge Optical Matrix Elements in WIEN2k. Computation, 10(2), 22. https://doi.org/10.3390/computation10020022 ( reposiTUm)

Saini, H., Laurien, M., Blaha, P., & Rubel, O. (2022). WloopPHI: A tool for ab initio characterization of Weyl semimetals. Computer Physics Communications, 270(108147), 108147. https://doi.org/10.1016/j.cpc.2021.108147 ( reposiTUm)

Ghosh, A., Jana, S., Niranjan, M. K., Tran, F., Wimberger, D., Blaha, P., Constantin, L. A., & Samal, P. (2022). Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations. The Journal of Physical Chemistry C, 126(34), 14650–14660. https://doi.org/10.1021/acs.jpcc.2c03517 ( reposiTUm)

Li, X., Haunold, T., Werkovits, S., Marks, L. D., Blaha, P., & Rupprechter, G. (2022). CO Adsorption and Disproportionation on Smooth and Defect-Rich Ir(111). The Journal of Physical Chemistry C, 126(15), 6578–6589. https://doi.org/10.1021/acs.jpcc.2c01141 ( reposiTUm)

Kovács, P., Tran, F., Blaha, P., & Madsen, G. K. H. (2022). What is the optimal mGGA exchange functional for solids? Journal of Chemical Physics, 157(9), 094110. https://doi.org/10.1063/5.0098787 ( reposiTUm)

Doumont, J., Tran, F., & Blaha, P. (2022). Erratum: Implementation of self-consistent MGGA functionals in augmented plane wave based methods (Phys. Rev. B (2022) 105 (195138) DOI: 10.1103/PhysRevB.105.195138). Physical Review B, 106(15), Article 159901. https://doi.org/10.1103/PhysRevB.106.159901 ( reposiTUm)

Doumont, J., Tran, F., & Blaha, P. (2022). Implementation of self-consistent MGGA functionals in augmented plane wave based methods. Physical Review B, 105(195138). https://doi.org/10.1103/physrevb.105.195138 ( reposiTUm)

Belbase, K., Tröster, A., & Blaha, P. (2021). Stress tensor in the linearized augmented plane wave method. Physical Review B, 104(174113). https://doi.org/10.1103/physrevb.104.174113 ( reposiTUm)

Lizion, J., Piarristeguy, A., Laskowski, R., Blaha, P., Escalier, R., Ménétrier, M., Pradel, A., & Silly, G. (2021). ¹²⁵Te NMR for structural investigations in phase change materials: Optimization of experimental conditions coupled to NMR shift prediction. Solid State Nuclear Magnetic Resonance, 115(101751), 101751. https://doi.org/10.1016/j.ssnmr.2021.101751 ( reposiTUm)

Murphy-Armando, F., Brehm, M., Steindl, P., Lusk, M. T., Fromherz, T., Schwarz, K., & Blaha, P. (2021). Light emission from direct band gap germanium containing split-interstitial defects. Physical Review B, 103(085310). https://doi.org/10.1103/physrevb.103.085310 ( reposiTUm)

Schubert, J., Kalantari, L., Lechner, A., Giesriegl, A., Nandan, S. P., Ayala Leiva, P., Kashiwaya, S., Sauer, M., Foelske-Schmitz, A., Rosén, J., Blaha, P., Cherevan, A., & Eder, D. (2021). Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution. Journal of Materials Chemistry A: Materials for Energy and Sustainability, 9(38), 21958–21971. https://doi.org/10.1039/d1ta05561e ( reposiTUm)

Ehsan, S., Arrigoni, M., Madsen, G. K. H., Blaha, P., & Tröster, A. (2021). First-principles self-consistent phonon approach to the study of the vibrational propertiesand structural phase transition of BaTiO₃. Physical Review B, 103(094108). https://doi.org/10.1103/PhysRevB.103.094108 ( reposiTUm)

Dzsaber, S., Yan, X., Taupin, M., Eguchi, G., Prokofiev, A., Shiroka, T., Blaha, P., Rubel, O., Grefe, S. E., Lai, H.-H., Si, Q., & Paschen, S. (2021). Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal. Proceedings of the National Academy of Sciences, 118(8). https://doi.org/10.1073/pnas.2013386118 ( reposiTUm)

Fuhrman, W. T., Sidorenko, A., Hänel, J., Winkler, H., Prokofiev, A., Rodriguez-Rivera, J. A., Qiu, Y., Blaha, P., Si, Q., Broholm, C. L., & Paschen, S. (2021). Pristine quantum criticality in a Kondo semimetal. Science Advances, 7(21). https://doi.org/10.1126/sciadv.abf9134 ( reposiTUm)

Patra, A., Jana, S., Samal, P., Tran, F., Kalantari, L., Doumont, J., & Blaha, P. (2021). Eﬃcient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals. The Journal of Physical Chemistry C, 125(20), 11206–11215. https://doi.org/10.1021/acs.jpcc.1c02031 ( reposiTUm)

Kalantari, L., Tran, F., & Blaha, P. (2021). Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems. Physical Review B, 104(155127). https://doi.org/10.1103/physrevb.104.155127 ( reposiTUm)

Rubel, O., Tran, F., Rocquefelte, X., & Blaha, P. (2021). Perturbation approach to ab initio effective mass calculations. Computer Physics Communications, 261(107648), 107648. https://doi.org/10.1016/j.cpc.2020.107648 ( reposiTUm)

Kalantari, L., Tran, F., & Blaha, P. (2021). Density Functional Theory Study of Metal and Metal-Oxide Nucleation and Growth on the Anatase TiO₂(101) Surface. Computation, 9(11), 125. https://doi.org/10.3390/computation9110125 ( reposiTUm)

Tran, F., Doumont, J., Kalantari, L., Blaha, P., Rauch, T., Borlido, P., Botti, S., Marques, M. A. L., Patra, A., Jana, S., & Samal, P. (2021). Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals. Journal of Chemical Physics, 155(10), 104103. https://doi.org/10.1063/5.0059036 ( reposiTUm)

Khan, S. A., Vondráček, M., Blaha, P., Horáková, K., Minár, J., Šipr, O., & Cháb, V. (2020). Local geometry around B atoms in B/Si(1 1 1) from polarized x-ray absorption spectroscopy. Journal of Physics: Condensed Matter, 32(4), 045901. https://doi.org/10.1088/1361-648x/ab4aba ( reposiTUm)

Lindenthal, L., Rameshan, R., Summerer, H., Ruh, T., Popovic, J., Nenning, A., Löffler, S., Opitz, A., Blaha, P., & Rameshan, C. (2020). Modifying the Surface Structure of Perovskite-Based Catalysts by Nanoparticle Exsolution. Catalysts, 10(3), 268. https://doi.org/10.3390/catal10030268 ( reposiTUm)

Tröster, A., Schranz, W., Ehsan, S., Belbase, K., & Blaha, P. (2020). Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF₃. Crystals, 10(2), 124. https://doi.org/10.3390/cryst10020124 ( reposiTUm)

Lindenthal, L., Ruh, T., Rameshan, R., Summerer, H., Nenning, A., Herzig, C., Löffler, S., Limbeck, A., Opitz, A., Blaha, P., & Rameshan, C. (2020). Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 76(6), 1055–1070. https://doi.org/10.1107/s2052520620013475 ( reposiTUm)

Alam, S. S., Banerjee, D., Bhattacharjee, T., Blaha, P., Kumar, D., Saha, A., Saha Sarka, M., Sarkar, S., & Das, S. K. (2020). Measurement of electric quadrupole moment in neutron rich ¹³¹,¹³²I. The European Physical Journal A, 56(269). https://doi.org/10.1140/epja/s10050-020-00281-y ( reposiTUm)

Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020). WIEN2k: An APW+lo program for calculating the properties of solids. The Journal of Chemical Physics, 152(7), 074101. https://doi.org/10.1063/1.5143061 ( reposiTUm)

Tran, F., Baudesson, G., Carrete, J., Madsen, G. K. H., Blaha, P., Schwarz, K., & Singh, D. J. (2020). Shortcomings of meta-GGA functionals when describing magnetism. Physical Review B, 102(024407). https://doi.org/10.1103/physrevb.102.024407 ( reposiTUm)

Li, X., Pramhaas, V., Rameshan, C., Blaha, P., & Rupprechter, G. (2020). Coverage-induced orientation change: CO on Ir(111) monitored by polarization-dependent sum frequency generation spectroscopy and density functional theory. The Journal of Physical Chemistry C, 124(33), 18102–18111. https://doi.org/10.1021/acs.jpcc.0c04986 ( reposiTUm)

Bagheri, M., & Blaha, P. (2019). DFT calculations of energy dependent XPS valence band spectra. Journal of Electron Spectroscopy and Related Phenomena, 230, 1–9. https://doi.org/10.1016/j.elspec.2018.11.002 ( reposiTUm)

Tran, F., Doumont, J., Kalantari, L., Huran, A. W., Marques, M. A. L., & Blaha, P. (2019). Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions. Journal of Applied Physics, 126(11), 110902. https://doi.org/10.1063/1.5118863 ( reposiTUm)

Kovács, P., Tran, F., Blaha, P., & Madsen, G. K. H. (2019). Comparative study of the PBE and SCAN functionals: The particular case of alkali metals. The Journal of Chemical Physics, 150(16), 164119. https://doi.org/10.1063/1.5092748 ( reposiTUm)

Tran, F., Kalantari, L., Traoré, B., Rocquefelte, X., & Blaha, P. (2019). Nonlocal van der Waals functionals for solids: Choosing an appropriate one. Physical Review Materials, 3(063602). https://doi.org/10.1103/physrevmaterials.3.063602 ( reposiTUm)

Tran, F., Doumont, J., Blaha, P., Marques, M. A. L., Botti, S., & Bartók, A. P. (2019). On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy. The Journal of Chemical Physics, 151(16), 161102. https://doi.org/10.1063/1.5126393 ( reposiTUm)

Doumont, J., Tran, F., & Blaha, P. (2019). Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides. Physical Review B, 99(115101). https://doi.org/10.1103/physrevb.99.115101 ( reposiTUm)

Jakub, Z., Kraushofer, F., Bichler, M., Balajka, J., Hulva, J., Pavelec, J., Sokolovic, I., Müllner, M., Setvin, M., Schmid, M., Diebold, U., Blaha, P., & Parkinson, G. (2019). Partially Dissociated Water Dimers at the Water−Hematite Interface. ACS Energy Letters, 4(2), 390–396. https://doi.org/10.1021/acsenergylett.8b02324 ( reposiTUm)

Kraushofer, F., Jakub, Z., Bichler, M., Hulva, J., Drmota, P., Weinold, M., Schmid, M., Setvin, M., Diebold, U., Blaha, P., & Parkinson, G. S. (2018). Atomic-Scale Structure of the Hematite α-Fe₂O₃(1102) “R-Cut” Surface. Journal of Physical Chemistry C, 122(3), 1657–1669. https://doi.org/10.1021/acs.jpcc.7b10515 ( reposiTUm)

Yang, H.-Y., Gaudet, J., Aczel, A. A., Graf, D. E., Blaha, P., Gaulin, B. D., & Tafti, F. (2018). Interplay of magnetism and transport in HoBi. Physical Review B, 98(045136). https://doi.org/10.1103/physrevb.98.045136 ( reposiTUm)

Evers, J., Krumm, B., Axthammer, Q. J., Martens, J., Blaha, P., Steemann, F. X., Reith, T., Mayer, P., & Klapötke, T. M. (2018). Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide. The Journal of Physical Chemistry A, 122(12), 3287–3292. https://doi.org/10.1021/acs.jpca.8b00557 ( reposiTUm)

Karsai, F., Humer, M., Flage-Larsen, E., Blaha, P., & Kresse, G. (2018). Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride. Physical Review B, 98(235205). https://doi.org/10.1103/physrevb.98.235205 ( reposiTUm)

Dörr, T. S., Deilmann, L., Haselmann, G. M., Cherevan, A., Peng, Z., Blaha, P., De Oliveira, P. W., Kraus, T., & Eder, D. (2018). Ordered Mesoporous TiO₂ Gyroids: Effects of Pore Architecture and Nb‐Doping on Photocatalytic Hydrogen Evolution under UV and Visible Irradiation. Advanced Energy Materials, 8(36), 1802566. https://doi.org/10.1002/aenm.201802566 ( reposiTUm)

Tran, F., Ehsan, S., & Blaha, P. (2018). Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement. Physical Review Materials, 2(023802). https://doi.org/10.1103/physrevmaterials.2.023802 ( reposiTUm)

Tran, F., & Blaha, P. (2018). Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density. Physical Review Materials, 2(120801). https://doi.org/10.1103/physrevmaterials.2.120801 ( reposiTUm)

Ehsan, S., Tröster, A., Tran, F., & Blaha, P. (2018). DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF₃. Physical Review Materials, 2(093610). https://doi.org/10.1103/physrevmaterials.2.093610 ( reposiTUm)

Tran, F., Kovács, P., Kalantari, L., Madsen, G. K. H., & Blaha, P. (2018). Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids. The Journal of Chemical Physics, 149(14), 144105. https://doi.org/10.1063/1.5048907 ( reposiTUm)

Müller, D., Knoll, C., Ruh, T., Artner, W., Welch, J. M., Peterlik, H., Eitenberger, E., Friedbacher, G., Harasek, M., Blaha, P., Hradil, K., Werner, A., & Weinberger, P. (2018). Calcium Doping Facilitates Water Dissociation in Magnesium Oxide. Advanced Sustainable Systems, 2(1), Article 1700096. https://doi.org/10.1002/adsu.201700096 ( reposiTUm)

Müller, D., Knoll, C., Ruh, T., Artner, W., Welch, J. M., Peterlik, H., Eitenberger, E., Friedbacher, G., Harasek, M., Blaha, P., Hradil, K., Werner, A., & Weinberger, P. (2018). Thermochemical Energy Storage: Calcium Doping Facilitates Water Dissociation in Magnesium Oxide (Adv. Sustainable Syst. 1/2018). Advanced Sustainable Systems, 2(1), 1870004. https://doi.org/10.1002/adsu.201870004 ( reposiTUm)

Kalantari, L., Blaha, P., Khoo, K. H., & Laskowski, R. (2017). Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds. Journal of Physical Chemistry C, 121(51), 28454–28461. https://doi.org/10.1021/acs.jpcc.7b10080 ( reposiTUm)

Khoo, K. H., Laskowski, R., & Blaha, P. (2017). Computational Study of Al and Sc NMR Shielding in Metallic ScTT′Al Heusler Phases. Journal of Physical Chemistry C, 121(22), 12398–12406. https://doi.org/10.1021/acs.jpcc.7b03494 ( reposiTUm)

Das, T., Rocquefelte, X., Laskowski, R., Lajaunie, L., Jobic, S., Blaha, P., & Schwarz, K. (2017). Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO₄ Material. Chemistry of Materials, 29(8), 3380–3386. https://doi.org/10.1021/acs.chemmater.6b02261 ( reposiTUm)

de Wijs, G. A., Laskowski, R., Blaha, P., Havenith, R. W. A., Kresse, G., & Marsman, M. (2017). NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. The Journal of Chemical Physics, 146(6), 064115. https://doi.org/10.1063/1.4975122 ( reposiTUm)

Khan, S. A., Minár, J., Ebert, H., Blaha, P., & Šipr, O. (2017). Local environment effects in the magnetic properties and electronic structure of disordered FePt. Physical Review B, 95(014408). https://doi.org/10.1103/physrevb.95.014408 ( reposiTUm)

Laskowski, R., Khoo, K. H., Haarmann, F., & Blaha, P. (2017). Computational Study of Ga NMR Shielding in Metallic Gallides. Journal of Physical Chemistry C, 121(1), 753–760. https://doi.org/10.1021/acs.jpcc.6b11210 ( reposiTUm)

Tröster, A., Ehsan, S., Belbase, K., Blaha, P., Kreisel, J., & Schranz, W. (2017). Finite-strain Landau theory applied to the high-pressure phase transition of lead titanate. Physical Review B, 95(064111). https://doi.org/10.1103/physrevb.95.064111 ( reposiTUm)

Karsai, F., Tran, F., & Blaha, P. (2017). On the importance of local orbitals using second energy derivatives for 𝑑 and 𝑓 electrons. Computer Physics Communications, 220, 230–238. https://doi.org/10.1016/j.cpc.2017.07.008 ( reposiTUm)

Tran, F., Stelzl, J., Koller, D., Ruh, T., & Blaha, P. (2017). Simple way to apply nonlocal van der Waals functionals within all-electron methods. Physical Review B, 96(054103). https://doi.org/10.1103/physrevb.96.054103 ( reposiTUm)

Tran, F., & Blaha, P. (2017). Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory. The Journal of Physical Chemistry A, 121(17), 3318–3325. https://doi.org/10.1021/acs.jpca.7b02882 ( reposiTUm)

Bliem, R., van der Hoeven, J., Hulva, J., Pavelec, J., Gamba Vasquez, O. A., de Jongh, P., Schmid, M., Blaha, P., Diebold, U., & Parkinson, G. S. (2016). Dual role of CO in the stability of subnano Pt clusters at the Fe₃O₄(001) surface. PNAS, 113, 8921–8926. http://hdl.handle.net/20.500.12708/148843 ( reposiTUm)

Ayaz Khan, S., Blaha, P., Ebert, H., Minár, J., & Šipr, O. (2016). Magnetocrystalline anisotropy of FePt: A detailed view. Physical Review B, 94(144436). https://doi.org/10.1103/physrevb.94.144436 ( reposiTUm)

Assmann, E., Wissgott, P., Kuneš, J., Toschi, A., Blaha, P., & Held, K. (2016). woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement. Computer Physics Communications, 202, 1–11. https://doi.org/10.1016/j.cpc.2015.12.010 ( reposiTUm)

Wang, Z., Loon, A., Subramanian, A., Gerhold, S., McDermott, E., Enterkin, J. A., Hieckel, M., Russell, B. C., Green, R. J., Moewes, A., Guo, J., Blaha, P., Castell, M. R., Diebold, U., & Marks, L. D. (2016). Transition from Reconstruction toward Thin Film on the (110) Surface of Strontium Titanate. Nano Letters, 16(4), 2407–2412. https://doi.org/10.1021/acs.nanolett.5b05211 ( reposiTUm)

Gargallo-Caballero, R., Martín-García, L., Quesada, A., Granados-Miralles, C., Foerster, M., Aballe, L., Bliem, R., Parkinson, G. S., Blaha, P., Marco, J. F., & de la Figuera, J. (2016). Co on Fe₃O₄(001): Towards precise control of surface properties. The Journal of Chemical Physics, 144(9), 094704. https://doi.org/10.1063/1.4942662 ( reposiTUm)

Lejaeghere, K., Blaha, P., Schwarz, K., & Thunström, P. (2016). Reproducibility in density functional theory calculations of solids. Science, 351, aad3000. http://hdl.handle.net/20.500.12708/148504 ( reposiTUm)

Kreutzer, J., Blaha, P., & Schubert, U. (2016). Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr₄O₂(carboxylate)₁₂ clusters. Computational and Theoretical Chemistry, 1084, 162–168. https://doi.org/10.1016/j.comptc.2016.03.030 ( reposiTUm)

Khan, W., Betzler, S. B., Šipr, O., Ciston, J., Blaha, P., Scheu, C., & Minar, J. (2016). Theoretical and Experimental Study on the Optoelectronic Properties of Nb₃O₇(OH) and Nb₂O₅ Photoelectrodes. Journal of Physical Chemistry C, 120(41), 23329–23338. https://doi.org/10.1021/acs.jpcc.6b06391 ( reposiTUm)

Erbahar, D., Susi, T., Rocquefelte, X., Bittencourt, C., Scardamaglia, M., Blaha, P., Guttmann, P., Rotas, G., Tagmatarchis, N., Zhu, X., Hitchcock, A. P., & Ewels, C. P. (2016). Spectromicroscopy of C₆₀ and azafullerene C₅₉N: Identifying surface adsorbed water. Scientific Reports, 6(35605). https://doi.org/10.1038/srep35605 ( reposiTUm)

Virdi, K. S., Kauffmann, Y., Ziegler, C., Ganter, P., Blaha, P., Lotsch, B. V., Kaplan, W. D., & Scheu, C. (2016). Band Gap Extraction from Individual Two-Dimensional Perovskite Nanosheets Using Valence Electron Energy Loss Spectroscopy. Journal of Physical Chemistry C, 120(20), 11170–11179. https://doi.org/10.1021/acs.jpcc.6b00142 ( reposiTUm)

Jiang, H., & Blaha, P. (2016). GW with linearized augmented plane waves extended by high-energy local orbitals. Physical Review B, 93(115203). https://doi.org/10.1103/physrevb.93.115203 ( reposiTUm)

Tran, F., Blaha, P., Betzinger, M., & Blügel, S. (2016). Approximations to the exact exchange potential: KLI versus semilocal. Physical Review B, 94(165149). https://doi.org/10.1103/physrevb.94.165149 ( reposiTUm)

Tran, F., Stelzl, J., & Blaha, P. (2016). Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids. The Journal of Chemical Physics, 144(20), 204120. https://doi.org/10.1063/1.4948636 ( reposiTUm)

Laskowski, R., & Blaha, P. (2015). Understanding of ³³S NMR Shielding in Inorganic Sulfides and Sulfates. Journal of Physical Chemistry C, 119(1), 731–740. https://doi.org/10.1021/jp5095933 ( reposiTUm)

Ossmer, H., Slouka, C., Andrejs, L., Blaha, P., Friedbacher, G., & Fleig, J. (2015). Electrocoloration of donor-doped lead zirconate titanate under DC field stress. Solid State Ionics, 281, 49–59. https://doi.org/10.1016/j.ssi.2015.08.021 ( reposiTUm)

Laskowski, R., & Blaha, P. (2015). NMR Shielding in Metals Using the Augmented Plane Wave Method. Journal of Physical Chemistry C, 119(33), 19390–19396. https://doi.org/10.1021/acs.jpcc.5b05947 ( reposiTUm)

Lev, L. L., Krempasky, J., Staub, U., Rogalev, V. A., Schmitt, T., Shi, M., Blaha, P., Mishchenko, A. S., Velighzanin, A. A., Zubavichus, Y. V., Tsetlin, M. B., Volfova, H., Braun, J., Minar, J., & Strocov, V. N. (2015). Fermi Surface of Three-Dimensional La1−xSrxMnO3 Explored by Soft-X-Ray ARPES: Rhombohedral Lattice Distortion and its Effect on Magnetoresistance. Physical Review Letters, 114(237601). https://doi.org/10.1103/physrevlett.114.237601 ( reposiTUm)

Bliem, R., Pavelec, J., Gamba, O., McDermott, E., Wang, Z., Gerhold, S., Wagner, M., Osiecki, J., Schulte, K., Schmid, M., Blaha, P., Diebold, U., & Parkinson, G. S. (2015). Adsorption and incorporation of transition metals at the magnetite Fe₃O₄(001) surface. Physical Review B, 92(075440). https://doi.org/10.1103/physrevb.92.075440 ( reposiTUm)

Bazylewski, P. F., Nguyen, V. L., Bauer, R. P. C., Hunt, A., McDermott, E. J. G., Leedahl, B., Kukharenko, A., Cholakh, S., Kurmaev, E., Blaha, P., Moewes, A., Lee, Y. H., & Chang, G. S. (2015). Selective Area Band Engineering of Graphene using Cobalt-Mediated Oxidation. Scientific Reports, 5(15380). https://doi.org/10.1038/srep15380 ( reposiTUm)

Tran, F., Blaha, P., Betzinger, M., & Blügel, S. (2015). Comparison between exact and semilocal exchange potentials: An all-electron study for solids. Physical Review B, 91(165121). https://doi.org/10.1103/physrevb.91.165121 ( reposiTUm)

Tran, F., Blaha, P., & Schwarz, K. (2015). How Close Are the Slater and Becke-Roussel Potentials in Solids? Journal of Chemical Theory and Computation, 11(10), 4717–4726. https://doi.org/10.1021/acs.jctc.5b00675 ( reposiTUm)

Tiwald, P., Karsai, F., Laskowski, R., Gräfe, S., Blaha, P., Burgdörfer, J., & Wirtz, L. (2015). Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides. Physical Review B, 92(144107). https://doi.org/10.1103/physrevb.92.144107 ( reposiTUm)

Laskowski, R., & Blaha, P. (2014). Calculating NMR chemical shifts using the augmented plane-wave method. Physical Review B, 89, 014402. http://hdl.handle.net/20.500.12708/155988 ( reposiTUm)

Li, Z., Li, Y., Blaha, P., & Kioussis, N. (2014). Predicted topological phase transition in the SmS Kondo insulator under pressure. Physical Review B, 89, 121117 (R). http://hdl.handle.net/20.500.12708/156023 ( reposiTUm)

Asali, A., Toson, P., Blaha, P., & Fidler, J. (2014). Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy). IEEE Transactions on Magnetics, 50(11), 1–4. https://doi.org/10.1109/tmag.2014.2326431 ( reposiTUm)

Bliem, R., Kosak, R., Perneczky, L., Novotny, Z., Gamba, O., Fobes, D., Mao, Z., Schmid, M., Blaha, P., Diebold, U., & Parkinson, G. S. (2014). Cluster Nucleation and Growth from a Highly Supersaturated Adatom Phase: Silver on Magnetite. ACS Nano, 8(7), 7531–7537. https://doi.org/10.1021/nn502895s ( reposiTUm)

Tröster, A., Schranz, W., Karsai, F., & Blaha, P. (2014). Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions. Physical Review X, 4(031010). https://doi.org/10.1103/physrevx.4.031010 ( reposiTUm)

Seibel, C., Nuber, A., Bentmann, H., Mulazzi, M., Blaha, P., Sangiovanni, G., & Reinert, F. (2014). Quantized electronic fine structure with large anisotropy in ferromagnetic Fe films. Physical Review B, 90(035136). https://doi.org/10.1103/physrevb.90.035136 ( reposiTUm)

Rettenwander, D., Blaha, P., Laskowski, R., Schwarz, K., Bottke, P., Wilkening, M., Geiger, C. A., & Amthauer, G. (2014). DFT Study of the Role of Al³⁺ in the Fast Ion-Conductor Li₇₋₃ₓAll³⁺ₓLa₃Zr₂O₁₂ Garnet. Chemistry of Materials, 26(8), 2617–2623. https://doi.org/10.1021/cm5000999 ( reposiTUm)

Bliem, R., McDermott, E., Ferstl, P., Setvin, M., Gamba Vasquez, O. A., Pavelec, J., Schneider, M. A., Schmid, M., Diebold, U., Blaha, P., Hammer, L., & Parkinson, G. S. (2014). Subsurface cation vacancy stabilization of the magnetite (001) surface. Science, 346, 1215–1218. http://hdl.handle.net/20.500.12708/157294 ( reposiTUm)

Tran, F., Karsai, F., & Blaha, P. (2014). Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods. Physical Review B, 89, 155106. http://hdl.handle.net/20.500.12708/156501 ( reposiTUm)

Karsai, F., Tiwald, P., Laskowski, R., Tran, F., Koller, D., Gräfe, S., Burgdörfer, J., Wirtz, L., & Blaha, P. (2014). F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches. Physical Review B, 89(125429). https://doi.org/10.1103/physrevb.89.125429 ( reposiTUm)

Rocquefelte, X., Schwarz, K., Blaha, P., Kumar, S., & van den Brink, J. (2013). Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide. Nature Communications, 4, 2511. http://hdl.handle.net/20.500.12708/155404 ( reposiTUm)

Kahlenberg, V., Perfler, L., Konzett, J., & Blaha, P. (2013). Structural, Spectroscopic, and Computational Studies on Tl₄Si₅O₁₂: A Microporous Thallium Silicate. Inorganic Chemistry, 52, 8941–8949. http://hdl.handle.net/20.500.12708/155165 ( reposiTUm)

Parkinson, G. S., Novotny, Z., Argentero, G., Schmid, M., Pavelec, J., Kosak, R., Blaha, P., & Diebold, U. (2013). Carbon monoxide-induced adatom sintering in a Pd-Fe_{3}O_{4} model catalyst. Nature Materials, 12(8), 724–728. https://doi.org/10.1038/nmat3667 ( reposiTUm)

Sodré, N., Garcia, J. C., Assali, L. V. C., Gonzales-Ormeño, P. G., Blaha, P., Petrilli, H. M., & Schön, C. G. (2013). Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo-Fe as a test case. Physica Status Solidi (b) – Basic Solid State Physics, 250(1), 77–85. https://doi.org/10.1002/pssb.201248386 ( reposiTUm)

Wang, W., Mariot, J. M., Richter, M. C., Heckmann, O., Ndiaye, W., De Padova, P., Taleb-Ibrahimi, A., Le Fevre, P., Bertran, F., Bondino, F., Magnano, E., Krempasky, J., Blaha, P., Cacho, C., Parmigiani, F., & Hricovini, K. (2013). Fe t2g band dispersion and spin polarization in thin films of Fe3O4(0 0 1)/MgO(0 0 1): Half-metallicity of magnetite revisited. Physical Review B, 87, 085118. http://hdl.handle.net/20.500.12708/154590 ( reposiTUm)

Inamdar, M., Kriegisch, M., Sidorenko, A., Müller, H., Prokofiev, A., Blaha, P., & Paschen, S. (2013). Quantum oscillations in ultra pure PtSn₄. Solid State Phenomena, 194, 88–91. https://doi.org/10.4028/www.scientific.net/ssp.194.88 ( reposiTUm)

Assmann, E., Blaha, P., Laskowski, R., Held, K., Okamoto, S., & Sangiovanni, G. (2013). Oxide Heterostructures for Efficient Solar Cells. Physical Review Letters, 110(078701). https://doi.org/10.1103/physrevlett.110.078701 ( reposiTUm)

Botana, A. S., Pardo, V., Baldomir, D., & Blaha, P. (2013). Conducting states caused by a surface electric dipole in CrN(001) very thin films. Physical Review B, 87(075114). https://doi.org/10.1103/physrevb.87.075114 ( reposiTUm)

Virdi, K. S., Kauffmann, Y., Ziegler, C., Ganter, P., Lotsch, B. V., Kaplan, W. D., Blaha, P., & Scheu, C. (2013). Electronic structure of KCa₂Nb₃O₁₀ as envisaged by density functional theory and valence electron energy loss spectroscopy. Physical Review B, 87(11). https://doi.org/10.1103/physrevb.87.115108 ( reposiTUm)

Winterfeld, L., Agapito, L. A., Li, J., Kioussis, N., Blaha, P., & Chen, Y. P. (2013). Strain-induced topological insulator phase transition in HgSe. Physical Review B, 87(7). https://doi.org/10.1103/physrevb.87.075143 ( reposiTUm)

Laskowski, R., Blaha, P., & Tran, F. (2013). Assessment of DFT functionals with NMR chemical shifts. Physical Review B, 87, 195130. http://hdl.handle.net/20.500.12708/154973 ( reposiTUm)

Koller, D., Blaha, P., & Tran, F. (2013). Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter. Journal of Physics: Condensed Matter, 25, 435503. http://hdl.handle.net/20.500.12708/155287 ( reposiTUm)

Laskowski, R., & Blaha, P. (2012). Calculations of NMR chemical shifts with APW-based methods. Physical Review B, 85(035132). https://doi.org/10.1103/physrevb.85.035132 ( reposiTUm)

Hsu, H., Blaha, P., & Wentzcovitch, R. M. (2012). Ferromagnetic insulating state in tensile-strained LaCoO₃ thin films from LDA+U calculations. Physical Review B, 85, 140404. http://hdl.handle.net/20.500.12708/163508 ( reposiTUm)

Laskowski, R., & Blaha, P. (2012). Origin of NMR shielding in fluorides. Physical Review B, 85(245117). https://doi.org/10.1103/physrevb.85.245117 ( reposiTUm)

Rocquefelte, X., Schwarz, K., & Blaha, P. (2012). Theoretical investigations of the magnetic exchange interactions in copper(ii) oxides under chemical and physical pressures. Scientific Reports, 2(759). https://doi.org/10.1038/srep00759 ( reposiTUm)

Ortenzi, L., Mazin, I. I., Blaha, P., & Boeri, L. (2012). Accounting for spin fluctuations beyond local spin density approximation in the density functional theory. Physical Review B, 86(064437). https://doi.org/10.1103/physrevb.86.064437 ( reposiTUm)

Strocov, V. N., Shi, M., Kobayashi, M., Monney, C., Wang, X., Krempasky, J., Schmitt, T., Patthey, L., Berger, H., & Blaha, P. (2012). Three-Dimensional Electron Realm in VSe₂ by Soft-X-Ray Photoelectron Spectroscopy: Origin of Charge-Density Waves. Physical Review Letters, 109(086401). https://doi.org/10.1103/physrevlett.109.086401 ( reposiTUm)

Koch, H. P., Laskowski, R., Blaha, P., & Schwarz, K. (2012). Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh. Physical Review B, 86(155404). https://doi.org/10.1103/physrevb.86.155404 ( reposiTUm)

Tran, F., Koller, D., & Blaha, P. (2012). Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt. Physical Review B, 86(134406). https://doi.org/10.1103/physrevb.86.134406 ( reposiTUm)

Botana, A. S., Tran, F., Pardo, V., Baldomir, D., & Blaha, P. (2012). Electronic structure of CrN: A comparison between different exchange correlation potentials. Physical Review B, 85(235118). https://doi.org/10.1103/physrevb.85.235118 ( reposiTUm)

Koller, D., Tran, F., & Blaha, P. (2012). Improving the modified Becke-Johnson exchange potential. Physical Review B, 85(155109). https://doi.org/10.1103/physrevb.85.155109 ( reposiTUm)

Hetaba, W., Blaha, P., Tran, F., & Schattschneider, P. (2012). Calculating energy loss spectra of NiO: Advantages of the modified Becke-Johnson potential. Physical Review B, 85(205108). https://doi.org/10.1103/physrevb.85.205108 ( reposiTUm)

Kabliman, E., Ruban, A., Blaha, P., Peil, O., & Schwarz, K. (2012). Ab Initio Study of Lattice Site Occupancies in Binary Phases Using a Single-Site Mean Field Model. Applied Sciences, 2, 654–668. http://hdl.handle.net/20.500.12708/163879 ( reposiTUm)

Blaha, P. (2011). Theoretical material science using WIEN2k on the VSC. ZIDline, 23, 6–7. http://hdl.handle.net/20.500.12708/161888 ( reposiTUm)

Koch, H. P., Laskowski, R., Blaha, P., & Schwarz, K. (2011). Adsorption of gold atoms on the h-BN/Rh(111) nanomesh. Physical Review B, 84(245410). https://doi.org/10.1103/physrevb.84.245410 ( reposiTUm)

Moll, P. J. W., Kanter, J., McDonald, R. D., Balakirev, F., Blaha, P., Schwarz, K., Bukowski, Z., Zhigadlo, N. D., Katrych, S., Mattenberger, K., Karpinski, J., & Batlogg, B. (2011). Quantum oscillations of the superconductor LaRu₂P₂: Comparable mass enhancement λ ≈ 1 in Ru and Fe phosphides. Physical Review B, 84(224507). https://doi.org/10.1103/physrevb.84.224507 ( reposiTUm)

Rocquefelte, X., Schwarz, K., & Blaha, P. (2011). Comment on “‘High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide.’” Physical Review Letters, 107(239701). https://doi.org/10.1103/physrevlett.107.239701 ( reposiTUm)

Hsu, H., Blaha, P., Cococcioni, M., & Wentzcovitch, R. M. (2011). Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO₃ Perovskite. Physical Review Letters, 106(118501). https://doi.org/10.1103/physrevlett.106.118501 ( reposiTUm)

Spiel, C., Blaha, P., Suchorski, Y., Schwarz, K., & Rupprechter, G. (2011). CeO₂/Pt(111) interface studied using first-principles density functional theory calculations. Physical Review B, 84(045412). https://doi.org/10.1103/physrevb.84.045412 ( reposiTUm)

Haas, P., Tran, F., Blaha, P., & Schwarz, K. (2011). Construction of an optimal GGA functional for molecules and solids. Physical Review B, 83(205117). https://doi.org/10.1103/physrevb.83.205117 ( reposiTUm)

Tran, F., & Blaha, P. (2011). Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set. Physical Review B, 83(235118). https://doi.org/10.1103/physrevb.83.235118 ( reposiTUm)

Koller, D., Tran, F., & Blaha, P. (2011). Merits and limits of the modified Becke-Johnson exchange potential. Physical Review B, 83(195134). https://doi.org/10.1103/physrevb.83.195134 ( reposiTUm)

Kabliman, E., Blaha, P., Schwarz, K., Ruban, A. V., & Johansson, B. (2011). Ab 𝘪𝘯𝘪𝘵𝘪𝘰-based mean-field theory of the site occupation in the Fe-Cr σ-phase. Physical Review B, 83(092201). https://doi.org/10.1103/physrevb.83.092201 ( reposiTUm)

Kabliman, E., Ruban, A. V., Blaha, P., & Schwarz, K. (2011). The atomic site occupancies in the Fe-Cr σ-phase. Solid State Phenomena, 170, 13–16. https://doi.org/10.4028/www.scientific.net/ssp.170.13 ( reposiTUm)

Kabliman, E., Blaha, P., Schwarz, K., Peil, O. E., Ruban, A. V., & Johansson, B. (2011). Configurational thermodynamics of the Fe-Cr σ phase. Physical Review B, 84(184206). https://doi.org/10.1103/physrevb.84.184206 ( reposiTUm)

Blaha, P. (2010). Calculations of Mössbauer parameters in solids by DFT bandstructure calculations. Journal of Physics: Conference Series, 217, 012009. http://hdl.handle.net/20.500.12708/166868 ( reposiTUm)

Narayanan, N., Mikhailova, D., Senyshyn, A., Trots, D. M., Laskowski, R., Blaha, P., Schwarz, K., Fuess, H., & Ehrenberg, H. (2010). Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskites La₂₋ₓSrₓCoIrO₆ (x=0-2). Physical Review B, 82, 024403. http://hdl.handle.net/20.500.12708/167006 ( reposiTUm)

Laskowski, R., & Blaha, P. (2010). Ab initio study of h-BN nanomeshes on Ru(001), Rh(111), and Pt(111). Physical Review B, 81, 075418. http://hdl.handle.net/20.500.12708/166718 ( reposiTUm)

Hsu, H., Umemoto, K., Blaha, P., & Wentzcovitch, R. M. (2010). Spin states and hyperfine interactions of iron in (Mg,Fe)SiO₃ perovskite under pressure. Earth and Planetary Science Letters, 294, 19–26. http://hdl.handle.net/20.500.12708/166815 ( reposiTUm)

Laskowski, R., & Blaha, P. (2010). Understanding the L2,3 x-ray absorption spectra of early 3d transition elements. Physical Review B, 82, 205105. http://hdl.handle.net/20.500.12708/167268 ( reposiTUm)

Schwarz, K., Blaha, P., & Trickey, S. B. (2010). Electronic structure of solids with WIEN2k. Molecular Physics, 108, 3147–3166. http://hdl.handle.net/20.500.12708/167334 ( reposiTUm)

Müller, F., Hüfner, S., Sachdev, H., Laskowski, R., Blaha, P., & Schwarz, K. (2010). Epitaxial growth of hexagonal boron nitride on Ag(111). Physical Review B, 82, 113406. http://hdl.handle.net/20.500.12708/167146 ( reposiTUm)

Hsu, H., Blaha, P., Wentzcovitch, R. M., & Leighton, C. (2010). Cobalt spin states and hyperfine interactions in LaCoO₃ investigated by LDA+U calculations. Physical Review B, 82, 100406 (R). http://hdl.handle.net/20.500.12708/167135 ( reposiTUm)

Blaha, P., Hofstätter, H., Koch, O., Laskowski, R., & Schwarz, K. (2010). Iterative diagonalization in augmented plane wave based methods in electronic structure calculations. Journal of Computational Physics, 229, 453–460. http://hdl.handle.net/20.500.12708/165945 ( reposiTUm)

Haas, P., Tran, F., Blaha, P., Pedroza, L., da Silva, A., Odashima, M., & Capelle, K. (2010). Systematic investigation of a family of gradient-dependent functionals for solids. Physical Review B, 81, 125136. http://hdl.handle.net/20.500.12708/166775 ( reposiTUm)

Kim, Y.-S., Marsman, M., Kresse, G., Tran, F., & Blaha, P. (2010). Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors. Physical Review B, 82, 205212. http://hdl.handle.net/20.500.12708/167345 ( reposiTUm)

Rocquefelte, X., Whangbo, M.-H., Villesuzanne, A., Jobic, S., Tran, F., Schwarz, K., & Blaha, P. (2010). Short-range magnetic order and temperature-dependent properties of cupric oxide. Journal of Physics: Condensed Matter, 22, 045502. http://hdl.handle.net/20.500.12708/166337 ( reposiTUm)

Kabliman, E., Blaha, P., & Schwarz, K. (2010). Ab initio study of stabilization of the misfit layer compound (PbS)1.14TaS2. Physical Review B, 82, 125308. http://hdl.handle.net/20.500.12708/167133 ( reposiTUm)

Laskowski, R., Christensen, N., Blaha, P., & Palanivel, B. (2009). Strong excitonic effects in CuAlO₂ delafossite transparent conductive oxides. Physical Review B, 79, 165209. http://hdl.handle.net/20.500.12708/165505 ( reposiTUm)

Laskowski, R., Gallauner, T., Blaha, P., & Schwarz, K. (2009). Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/transition metal(111) interfaces. Journal of Physics: Condensed Matter, 21, 104210. http://hdl.handle.net/20.500.12708/165386 ( reposiTUm)

Spiel, C., Blaha, P., & Schwarz, K. (2009). Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe₂O₅. Physical Review B, 79, 115123. http://hdl.handle.net/20.500.12708/165437 ( reposiTUm)

Haas, P., Tran, F., & Blaha, P. (2009). Calculation of the lattice constant of solids with semilocal functionals. Physical Review B, 79, 085104. http://hdl.handle.net/20.500.12708/165387 ( reposiTUm)

Tran, F., & Blaha, P. (2009). Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential. Physical Review Letters, 102, 226401. http://hdl.handle.net/20.500.12708/165585 ( reposiTUm)

Marks, L., Chiaramonti, A., Tran, F., & Blaha, P. (2009). The small unit cell reconstructions of SrTiO₃(1 1 1). Surface Science, 603, 2179–2187. http://hdl.handle.net/20.500.12708/165603 ( reposiTUm)

Haas, P., Tran, F., Blaha, P., Schwarz, K., & Laskowski, R. (2009). Insight into the performance of GGA functionals for solid-state calculations. Physical Review B, 80, 195109. http://hdl.handle.net/20.500.12708/165956 ( reposiTUm)

Haas, P., Tran, F., & Blaha, P. (2009). Erratum: Calculation of the lattice constant of solids with semilocal functionals. Physical Review B, 79, 209902(E). http://hdl.handle.net/20.500.12708/165531 ( reposiTUm)

Nuber, A., Higashiguchi, M., Forster, F., Blaha, P., Shimada, K., & Reinert, F. (2008). Influence of reconstruction on the surface state of Au(110). Physical Review B, 78, 195412. http://hdl.handle.net/20.500.12708/170878 ( reposiTUm)

Laskowski, R., & Blaha, P. (2008). Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio calculations. Journal of Physics: Condensed Matter, 20, 064207. http://hdl.handle.net/20.500.12708/169547 ( reposiTUm)

Lobo-Checa, J., Okuda, T., Hengsberger, M., Patthey, L., Greber, T., Blaha, P., & Osterwalder, J. (2008). Hidden surface states on pristine and H-passivated Ni(111): Angle-resolved photoemission and density-functional calculations. Physical Review B, 77, 075415. http://hdl.handle.net/20.500.12708/169554 ( reposiTUm)

Ong, K. P., Blaha, P., & Wu, P. (2008). Origin of the light green color and electronic ground state of LaCrO₃. Physical Review B, 77, 073102. http://hdl.handle.net/20.500.12708/169555 ( reposiTUm)

Laskowski, R., Blaha, P., & Schwarz, K. (2008). Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study. Physical Review B, 78, 045409. http://hdl.handle.net/20.500.12708/170153 ( reposiTUm)

Ryu, S., Das, S. K., Butz, T., Schmitz, W., Spiel, C., Blaha, P., & Schwarz, K. (2008). Nuclear quadrupole interaction at ⁴⁴Sc in the anatase and rutile modifications of TiO₂ : Time-differential perturbed-angular-correlation measurements and ab initio calculations. Physical Review B, 77, 094124. http://hdl.handle.net/20.500.12708/169599 ( reposiTUm)

Dill, H., Lobo-Checa, J., Laskowski, R., Blaha, P., Berner, S., Osterwalder, J., & Greber, T. (2008). Surface Trapping of Atoms and Molecules with Dipole Rings. Science, 319, 1824. http://hdl.handle.net/20.500.12708/169583 ( reposiTUm)

Krempasky, J., Strocov, V. N., Patthey, L., Willmott, P. R., Herger, R., Falub, M., Blaha, P., Hoesch, M., Petrov, V., Richter, M. C., Heckmann, O., & Hricovini, K. (2008). Effects of three-dimensional band structure in angle- and spin-resolved photoemission from half-metallic La2/3Sr1/3MnO3. Physical Review B, 77, 165120. http://hdl.handle.net/20.500.12708/169587 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Schwarz, K., Aroyo, M., Orobengoa, D., Etxebarria, I., & Garcia, A. (2008). Multiple instabilities in Bi₄Ti₃O₁₂: A ferroelectric beyond the soft-mode paradigm. Physical Review B, 77, 184104. http://hdl.handle.net/20.500.12708/169594 ( reposiTUm)

Fischer, M., Malcherek, T., Bismayer, U., Blaha, P., & Schwarz, K. (2008). Structure and stability of Cd₂Nb₂O₇ and Cd₂Ta₂O₇ explored by ab initio calculations. Physical Review B, 78, 014108. http://hdl.handle.net/20.500.12708/169602 ( reposiTUm)

Tran, F., Kunes, J., Novak, P., Blaha, P., Marks, L., & Schwarz, K. (2008). Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets. Computer Physics Communications, 179, 784–790. http://hdl.handle.net/20.500.12708/170396 ( reposiTUm)

Tran, F., Schweifer, J., Blaha, P., Schwarz, K., & Novak, P. (2008). PBE+U calculations of the Jahn-Teller effect in PrO₂. Physical Review B, 77, 85123. http://hdl.handle.net/20.500.12708/169560 ( reposiTUm)

Pardo, V., Blaha, P., Iglesias, M., Schwarz, K., Baldomir, D., & Arias, J. E. (2007). Erratum: Magnetic structure and orbital ordering in BaCoO₃ from first-principles calculations [Phys. Rev. B 70, 144422 (2004)]. Physical Review B, 75, 59902. http://hdl.handle.net/20.500.12708/169368 ( reposiTUm)

Pardo, V., Blaha, P., Laskowski, R., Baldomir, D., Castro, J., Schwarz, K., & Arias, J. E. (2007). Ising-type behavior in the antiferromagnetic phase of BaCoO₃ from first principles. Physical Review B, 76, 165120. http://hdl.handle.net/20.500.12708/169370 ( reposiTUm)

Schäfer, J., Hoinkis, M., Rotenberg, E., Blaha, P., & Claessen, R. (2007). Spin-polarized standing waves at an electronically matched interface detected by Fermi-surface photoemission. Physical Review B, 75, 092401. http://hdl.handle.net/20.500.12708/169300 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2007). Single-Layer Model of the Hexagonal Boron Nitride nanomesh on the Rh(111) surface. Physical Review Letters, 98, 106802. http://hdl.handle.net/20.500.12708/169299 ( reposiTUm)

Sferco, S. J., Blaha, P., & Schwarz, K. (2007). Deep multilayer relaxations on the Al(001) surface: Ab initio all-electron calculations. Physical Review B, 76, 075428. http://hdl.handle.net/20.500.12708/169354 ( reposiTUm)

Ong, K. P., Bai, K., Blaha, P., & Wu, P. (2007). Electronic Structure and Optical Properties of AFeO₂ (A = Ag, Cu) within GGA Calculations. Chemistry of Materials, 19, 634–640. http://hdl.handle.net/20.500.12708/169318 ( reposiTUm)

Perez-Mato, J. M., Elcoro, L., Petricek, V., Katzke, H., & Blaha, P. (2007). Composite Behavior and Multidegeneracy in High-Pressure Phases of Cs and Rb. Physical Review Letters, 99, 025502. http://hdl.handle.net/20.500.12708/169338 ( reposiTUm)

Berner, S., Corso, M., Widmer, R., Groening, O., Laskowski, R., Blaha, P., Schwarz, K., Goriachko, A., Over, H., Gsell, S., Schreck, M., Sachdev, H., Greber, T., & Osterwalder, J. (2007). Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer. Angewandte Chemie International Edition, 46, 5115–5119. http://hdl.handle.net/20.500.12708/169331 ( reposiTUm)

Body, M., Legein, C., Buzare, J.-Y., Silly, G., Blaha, P., Martineau, C., & Calvayrac, F. (2007). Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of ²⁷Al Electric Field Gradients. The Journal of Physical Chemistry A, 111, 11873–11884. http://hdl.handle.net/20.500.12708/169471 ( reposiTUm)

Sing, M., Meyer, J., Hoinkis, M., Glawion, S., Blaha, P., Gavrila, G., Jacobsen, C. S., & Claessen, R. (2007). Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study. Physical Review B, 76, 245119. http://hdl.handle.net/20.500.12708/170879 ( reposiTUm)

Diviš, M., Peltierová-Vejpravová, J., Rusz, J., Michor, H., Hilscher, G., Blaha, P., & Schwarz, K. (2007). The electronic structure and crystal field of RPt₃Si (R=Pr, Nd, Sm) compounds. Physica B: Condensed Matter, 400(1–2), 114–118. https://doi.org/10.1016/j.physb.2007.06.025 ( reposiTUm)

Tran, F., Laskowski, R., Blaha, P., & Schwarz, K. (2007). Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional. Physical Review B, 75, 115131. http://hdl.handle.net/20.500.12708/169302 ( reposiTUm)

Hagemann, H., Rief, A., Kubel, F., van Mechelen, J. L. M., Tran, F., & Blaha, P. (2007). Mixed PbFBr₁₋ₓIₓ crystals: structural and spectroscopic investigations. Journal of Physics: Condensed Matter, 19, 036214. http://hdl.handle.net/20.500.12708/169290 ( reposiTUm)

Tran, F., Blaha, P., & Schwarz, K. (2007). Band gap calculations with Becke-Johnson exchange potential. Journal of Physics: Condensed Matter, 19, 196208. http://hdl.handle.net/20.500.12708/169308 ( reposiTUm)

Pardo, V., Blaha, P., Schwarz, K., & Baldomir, D. (2006). Possible non-collinear magnetic configurations in BaCoO₃. Physica B: Condensed Matter, 378–380, 556–557. http://hdl.handle.net/20.500.12708/173116 ( reposiTUm)

Schäfer, J., Hoinkis, M., Schrupp, D., Rotenberg, E., Blaha, P., & Claessen, R. (2006). Electronic quasiparticles and evolution of Fermi level spin states in thin magnetic layers. Surface Science, 600, 3912–3916. http://hdl.handle.net/20.500.12708/173176 ( reposiTUm)

Body, M., Silly, G., Legein, C., Buzare, J.-Y., Calvayrac, F., & Blaha, P. (2006). ²⁷Al NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of β-Ba₃AlF₉. Chemical Physics Letters, 424, 321–326. http://hdl.handle.net/20.500.12708/173153 ( reposiTUm)

Ksenofontov, V., Melnyk, G., Wojcik, M., Wurmehl, S., Kroth, C., Reiman, S., Blaha, P., & Felser, C. (2006). Structure and properties of CoMnSb in the context of half-metallic ferromagnetism. Physical Review B, 74, 134426-134426–6. http://hdl.handle.net/20.500.12708/173172 ( reposiTUm)

Tran, F., Blaha, P., Schwarz, K., & Novak, P. (2006). Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides. Physical Review B, 74, 155108-1-155108–155110. http://hdl.handle.net/20.500.12708/173165 ( reposiTUm)

Schäfer, J., Hoinkis, M., Rotenberg, E., Blaha, P., & Claessen, R. (2005). Fermi surface and electron correlation effects of ferromagnetic iron. Physical Review B, 72, 155115. http://hdl.handle.net/20.500.12708/173019 ( reposiTUm)

Kresse, G., Blaha, P., da Silva, A., & Ganduglia-Pirovano, M. V. (2005). Comment on “Taming multiple valency with density functionals: A case study of defective ceria.” Physical Review B, 72, 237101. http://hdl.handle.net/20.500.12708/173088 ( reposiTUm)

Palade, P., Principi, G., Spataru, T., Blaha, P., Schwarz, K., Kuncser, V., Lo Russo, S., Dal Toe, S., & Yartys, V. A. (2005). Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides. Journal of Radioanalytical and Nuclear Chemistry, 266, 553–556. http://hdl.handle.net/20.500.12708/173020 ( reposiTUm)

Spataru, T., Palade, P., Principi, G., Blaha, P., Schwarz, K., Kuncser, V., Lo Russo, S., Dal Toe, S., & Yartys, V. A. (2005). The nature of the hydrogen bond in the LaNiSnH₂ and NdNiSnH. The Journal of Chemical Physics, 122, 124703. http://hdl.handle.net/20.500.12708/172847 ( reposiTUm)

Blaha, P., Schwarz, K., & Novak, P. (2005). Electric Field Gradients in Cuprates: Does LDA+U give the Correct Charge Distribution ? International Journal of Quantum Chemistry, 101, 550–556. http://hdl.handle.net/20.500.12708/172817 ( reposiTUm)

Iglesias, M., Rodriguez, A. M., Blaha, P., Baldomir, D., Pereiro, M., Botana, J., Arias, J. E., & Schwarz, K. (2005). Ab initio electronic structure of rare earth orthoferrites. Journal of Magnetism and Magnetic Materials, 290–291, 396–399. http://hdl.handle.net/20.500.12708/172840 ( reposiTUm)

Pardo, V., Blaha, P., Iglesias, M., Baldomir, D., Schwarz, K., Pereiro, M., Botana, J., & Arias, J. E. (2005). Bandstructure study of magnetic and orbital order in BaCoO₃. Journal of Magnetism and Magnetic Materials, 290–291, 349–352. http://hdl.handle.net/20.500.12708/172839 ( reposiTUm)

Lee, S. C., Lee, T., Blaha, P., & Schwarz, K. (2005). Magnetic and half-metallic properties of the full-Heusler alloys Co₂TiX (X=Al,Ga;Si,Ge,Sn;Sb). Journal of Applied Physics, 97, 10C307. http://hdl.handle.net/20.500.12708/172882 ( reposiTUm)

Kirfel, A., Lippmann, T., Blaha, P., Schwarz, K., Cox, D. F., Rosso, K. M., & Gibbs, G. V. (2005). Electron density distribution and bond critical point properties for forsterite, Mg₂SiO₄, determined with synchrotron single crystal X-ray diffraction data. Physics and Chemistry of Minerals, 32, 301–313. http://hdl.handle.net/20.500.12708/172883 ( reposiTUm)

Etxebarria, I., Perez-Mato, J. M., Garcia, A., Blaha, P., Schwarz, K., & Rodriguez-Carvajal, J. (2005). Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability. Physical Review B, 72, 174108. http://hdl.handle.net/20.500.12708/172923 ( reposiTUm)

Gibbs, G. V., Cox, D. F., Rosso, K. M., Kirfel, A., Lippmann, T., Blaha, P., & Schwarz, K. (2005). Experimental and theoretical bond critical point properties for model electron density distributions for earth materials. Physics and Chemistry of Minerals, 32, 114–125. http://hdl.handle.net/20.500.12708/172852 ( reposiTUm)

Strocov, V. N., Schmitt, T., Rubensson, J., Blaha, P., Paskova, T., & Nilsson, P. O. (2005). Momentum selectivity and anisotropy effects in the nitrogen K-edge resonant inelastic x-ray scattering from GaN. Physical Review B, 72, 085221. http://hdl.handle.net/20.500.12708/172909 ( reposiTUm)

Body, M., Silly, G., Legein, C., Buzare, J.-Y., Calvayrac, F., & Blaha, P. (2005). Structural investigations of β-CaAlF₅ by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations. Journal of Solid State Chemistry, 178, 3637–3643. http://hdl.handle.net/20.500.12708/172917 ( reposiTUm)

Divis, M., Rusz, J., Michor, H., Hilscher, G., Blaha, P., & Schwarz, K. (2005). Magnetic properties of NdNi₂B₂C from first principles calculations. Journal of Alloys and Compounds, 403, 29–33. http://hdl.handle.net/20.500.12708/172371 ( reposiTUm)

Beiträge in Tagungsbänden

Kovacs, P., Tran, F., Blaha, P., & Madsen, G. K. H. (2022). What is the optimal mGGA exchange functional for solids? In PSI-K 2022 Abstracts Book (pp. 10–10). ( reposiTUm)

Knoll, C., Müller, D., Ruh, T., Artner, W., Welch, J., Peterlik, H., Harasek, M., Blaha, P., Hradil, K., Werner, A., & Weinberger, P. (2018). Calcium doped Magnesium Oxide as improved Material for Thermochemical Energy Storage. In Prem C (Ed.), Practical Informations (pp. 67–68). http://hdl.handle.net/20.500.12708/50149 ( reposiTUm)

Ruh, T., & Blaha, P. (2016). Evaluating eigensolver schemes within the density functional theory package WIEN2k. In 2016 International Conference on High Performance Computing & Simulation (HPCS). IEEE Conference Publications. https://doi.org/10.1109/hpcsim.2016.7568440 ( reposiTUm)

Bespalov, I., Datler, M., Buhr, S., Zeininger, J., Blaha, P., Rupprechter, G., & Suchorski, Y. (2015). Bridging Scales in the Surface Oxidation of Zr: XPS, PEEM, FIM, FEM and DFT Studies. In 7th International Workshop on Surface Physics, Program & Abstracts (p. 49). http://hdl.handle.net/20.500.12708/48892 ( reposiTUm)

Bespalov, I., Datler, M., Buhr, S., Zeininger, J., Blaha, P., Rupprechter, G., & Suchorski, Y. (2015). Initial surface oxidation of Zr: XPS, PEEM, FIM, FEM and DFT studies. In Book of Abstracts (p. 412). http://hdl.handle.net/20.500.12708/48938 ( reposiTUm)

Hetaba, W., Löffler, S., Blaha, P., Tran, F., & Stöger-Pollach, M. (2012). EELS of NiO: Advantages of core-hole calculations using the modified Becke-Johnson potential. In D. J. Stokes & W. M. Rainforth (Eds.), Proceedings of the 15th European Microscopy Congress (pp. 707–708). The Royal Microscopical Society. http://hdl.handle.net/20.500.12708/44706 ( reposiTUm)

Moll, P., Balakirev, F., McDonald, R., Karpinski, J., Bukowski, Z., Blaha, P., Schwarz, K., & Batlogg, B. (2011). Fermi Surface of the Pnictide Superconductor LaRu2P2 studied by quantum oscillations. In Bulletin of the American Physical Society (p. Q23.00004). Bulletin of the American Physical Society. http://hdl.handle.net/20.500.12708/47270 ( reposiTUm)

Hsu, H., Blaha, P., Cococcioni, M., & Wentzcovitch, R. M. (2011). First-principles study of spin-state crossovers and hyperfine interactions of ferric iron in magnesium silicate perovskite. In Bulletin of the American Physical Society (p. P31.00006). Bulletin of the American Physical Society. http://hdl.handle.net/20.500.12708/47268 ( reposiTUm)

Wentzcovitch, R. M., Hsu, H., Blaha, P., & Leighton, C. (2011). Cobalt spin state and hyperfine interaction in ferromagnetic insulating LaCoO3 thin films. In Bulletin of the American Physical Society (p. W17.00002). Bulletin of the American Physical Society. http://hdl.handle.net/20.500.12708/47269 ( reposiTUm)

Blaha, P., Mazin, I., & Johannes, M. (2011). An empirical method to account for spin-fluctuation suppression of magnetism in Fe pnictides. In Bulletin of the American Physical Society (p. Y26.00010). Bulletin of the American Physical Society. http://hdl.handle.net/20.500.12708/47267 ( reposiTUm)

Spiel, C., Blaha, P., Suchorski, Y., Schwarz, K., & Rupprechter, G. (2011). An insight into the CeO2/Pt(111) interface via first-principles DFT calculations. In European Conference on Surface Science - ECOSS 28 (p. 177). http://hdl.handle.net/20.500.12708/47599 ( reposiTUm)

Hetaba, W., Stöger-Pollach, M., Schattschneider, P., Tran, F., & Blaha, P. (2010). EELS of NiO: an ELNES study using the modified Becke-Johnson potential. In Electron Microscopy ETH Zürich (EMEZ) (p. 40). http://hdl.handle.net/20.500.12708/77807 ( reposiTUm)

Blaha, P. (2008). Unraveling the structure of h-BN / TM(111) nanomeshes with ab initio calculations. In Proceedings of the 1st International Symposium on Advanced Microscopy and Theoretical Calculations (pp. 144–145). AMTC Letters. http://hdl.handle.net/20.500.12708/46090 ( reposiTUm)

Schweifer, J., Blaha, P., & Schwarz, K. (2007). The WIEN2k application plug-in for W2GRID. In 2#^{nd} Austrian Grid Symposium (pp. 179–191). Österreichische Computer Gesellschaft. http://hdl.handle.net/20.500.12708/45736 ( reposiTUm)

Schwarz, K., Blaha, P., & Schweifer, J. (2006). From crystal structure to properties of solids with the grid-enabled WIEN2k. In J. Volkert, T. Fahringer, D. Kranzlmüller, & W. Schreiner (Eds.), 1#^{st} Austrian Grid Symposium (pp. 25–35). Österreichische Computer Gesellschaft. http://hdl.handle.net/20.500.12708/45467 ( reposiTUm)

Divis, M., Rusz, J., Michor, H., Hilscher, G., Blaha, P., & Schwarz, K. (2006). Magnetic properties of NdNi2B2C from first principles calculations. In Proceedings of the International Conference on DFT+TEM 2006 (pp. 91–94). http://hdl.handle.net/20.500.12708/44224 ( reposiTUm)

Body, M., Legein, C., Buzare, J.-Y., Calvayrac, F., Silly, G., & Blaha, P. (2006). Ab initio calculations of 27Al quadrupolar parameters in fluoroaluminates. In Proceedings of the International Conference on DFT+TEM 2006 (pp. 56–59). http://hdl.handle.net/20.500.12708/45434 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Aroyo, M., Garcia, A., & Schwarz, K. (2006). Complex structural instabilities in ferroelectrics: soft modes and beyond. In Proceedings of the International Conference on DFT+TEM 2006 (pp. 60–63). http://hdl.handle.net/20.500.12708/45433 ( reposiTUm)

Blaha, P. (2006). Karlheinz Schwarz. In Proceedings of the International Conference on DFT+TEM 2006 (p. 3). DFTEM 2006. http://hdl.handle.net/20.500.12708/45438 ( reposiTUm)

Schwarz, K., & Blaha, P. (2002). Quantum mechanical computations at the atomic scale for material sciences. In H. A. Mang, F. G. Rammerstorfer, & J. Eberhardsteiner (Eds.), Fifth world congress on computational mechanics. Proceedings. http://hdl.handle.net/20.500.12708/45056 ( reposiTUm)

Beiträge in Büchern

Blaha, P. (2022). Density-functional theory approaches to XAS in solids. In C. T. Chantler, F. Boscherini, & B. Bunker (Eds.), International Tables for Crystallography - Volume I: X-ray absorption spectroscopy and related techniques. https://doi.org/10.1107/S1574870720007533 ( reposiTUm)

Blaha, P. (2020). WIEN2k, an augmented plane wave plus local orbital package for the electronic structure of solids. In C. T. Chantler, F. Boscherini, & B. Bunker (Eds.), International Tables for Crystallography - Volume I: X-ray absorption spectroscopy and related techniques. ( reposiTUm)

Schwarz, K., & Blaha, P. (2018). DFT calculations of solids in the ground state. In T. Woike & D. Schaniel (Eds.), Structures on different time scales (pp. 67–100). de Gruyter. http://hdl.handle.net/20.500.12708/29717 ( reposiTUm)

Schwarz, K., & Blaha, P. (2017). DFT Calculations for Real Solids. In Handbook of Solid State Chemistry: (pp. 227–260). Wiley-VCH. http://hdl.handle.net/20.500.12708/29448 ( reposiTUm)

Schwarz, K., & Blaha, P. (2012). Electronic Structure of Solids and Surfaces with WIEN2k. In Practical Aspects of Computational Chemistry I (pp. 191–207). Springer Science + Business Media. http://hdl.handle.net/20.500.12708/27539 ( reposiTUm)

Blaha, P. (2011). Mössbauer parameters from DFT-based WIEN2k calculations for extended systems. In Mössbauer Spectroscopy and Transition Metal Chemistry : Fundamentals and Applications. Springer. http://hdl.handle.net/20.500.12708/27105 ( reposiTUm)

Tagungsbände

Luitz, J., Hébert, C., Weinmeier, K., Blaha, P., Ambrosch-Draxl, C., & Schattschneider, P. (Eds.). (2006). DFTEM 2006, bringing together tow communities - International Conference on Density Functional Theory and Transmission Electron Microscopy. Editio Amici - Physicae et chimicae solidorum amici. http://hdl.handle.net/20.500.12708/22237 ( reposiTUm)

Luitz, J., Hebert, C., Weinmeier, K., Blaha, P., Ambrosch-Draxl, C., & Schattschneider, P. (Eds.). (2006). Proceedings of the International Conference on DFT + TEM 2006. DFTEM 2006. http://hdl.handle.net/20.500.12708/22256 ( reposiTUm)

Präsentationen

Siebenhofer, M., Riedl, C., Nenning, A., Wilson, G. E., Kilner, J. A., Kubicek, M., Blaha, P., & Fleig, J. (2023, May 31). Electronic and ionic effects of acidic adsorbates on SOFC cathode surfaces [Conference Presentation]. European Materials Research Society (E-MRS) Spring Meeting 2023, Strasbourg, France. ( reposiTUm)

Siebenhofer, M., Nenning, A., Kubicek, M., Blaha, P., & Fleig, J. (2023, November 29). Engineering Surface Dipoles on Mixed Conducting Oxides with Ultra-Thin Oxide Decoration Layers [Conference Presentation]. 2023 MRS Fall Meeting, Boston, United States of America (the). ( reposiTUm)

Ruh, T., Lindenthal, L., Rameshan, R., Schrenk, F., Blaha, P., Föttinger, K., & Rameshan, C. (2021). DFT Investigations of the effect of doping on CaMnO3. TAming COmplexity in Materials Modeling (TACO) - Kick-off Meeting, Wien, Austria. http://hdl.handle.net/20.500.12708/101617 ( reposiTUm)

Blaha, P. (2021). DFT as a tool for electronic structure calculations for solids. E-MRS Fall Meeting 2021, Virtual meeting, Poland. http://hdl.handle.net/20.500.12708/101610 ( reposiTUm)

Schubert, J., Kalantari, L., Lechner, A., Giesriegl, A., Nandan, S. P., Ayala Leiva, P., Kashiwaya, S., Sauer, M., Foelske-Schmitz, A., Rosén, J., Blaha, P., Cherevan, A., & Eder, D. (2021). Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution. International Online Conference on Functional Materials, Online, Unknown. http://hdl.handle.net/20.500.12708/101602 ( reposiTUm)

Ruh, T., Lindenthal, L., Summerer, H., Rameshan, R., Opitz, A., Rameshan, C., & Blaha, P. (2020). DFT Investigation of the effect of Ca doping on rare earth perovskites. 35th Workshop: Novel Materials and Superconductors 2020, Schladming, Austria. http://hdl.handle.net/20.500.12708/101432 ( reposiTUm)

Kalantari, L., & Blaha, P. (2020). Water adsorption on the CuOₓ and NiOₓ attached to the Anatase TiO2(101) surface by DFT Calculation. 35th Workshop: Novel Materials and Superconductors 2020, Schladming, Austria. http://hdl.handle.net/20.500.12708/101431 ( reposiTUm)

Ruh, T., Lindenthal, L., Rameshan, R., Rameshan, C., & Blaha, P. (2019). Structural Relaxation od Doped Rare Earth Perovskites. 34th Workshop on Novel Materials and Superconductors, Schladming, Austria. http://hdl.handle.net/20.500.12708/101029 ( reposiTUm)

Ehsan, S., Arrigoni, M., Madsen, G., & Blaha, P. (2019). First principles phonon calculations for high temperature phases of perovskites. 34th Workshop on Novel Materials and Superconductors, Schladming, Austria. http://hdl.handle.net/20.500.12708/101027 ( reposiTUm)

Kalantari, L., & Blaha, P. (2019). Water adsorption on CuOₓ and NiOₓ attached to the anatase (101) surface by DFT calculations. 34th Workshop on Novel Materials and Superconductors, Schladming, Austria. http://hdl.handle.net/20.500.12708/101028 ( reposiTUm)

Blaha, P. (2019). An overview of the WIEN2k package for beginners. 26. WIEN2k workshop, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/101157 ( reposiTUm)

Blaha, P. (2019). Hyperfine Interactions. 26. WIEN2k workshop, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/101160 ( reposiTUm)

Blaha, P., Kalantari, L., & Tran, F. (2019). Nonlocal van der Waals functionals: Which one to use ? Vicom workshop 2019, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/101087 ( reposiTUm)

Madsen, G., Kovacs, P., Tran, F., & Blaha, P. (2019). Kinetic Energy Dependent Functionals in Density Functional Theory. 34th Workshop on Novel Materials and Superconductors, Schladming, Austria. http://hdl.handle.net/20.500.12708/101026 ( reposiTUm)

Tran, F., & Blaha, P. (2019). Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density. DPG-Frühjahrstagung 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/101057 ( reposiTUm)

Karsai, F., Humer, M., Kresse, G., Flage-Larsen, E., & Blaha, P. (2019). The K-edge of Hexagonal Boron Nitride Revisited: Effects of Electron-phonon Coupling on the Absorption Spectrum. DPG-Frühjahrstagung 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/101077 ( reposiTUm)

Doumont, J., Tran, F., & Blaha, P. (2019). Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides. DPG-Frühjahrstagung 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/101080 ( reposiTUm)

Kalantari, L., Schubert, J., Cherevan, A., Eder, D., & Blaha, P. (2019). Water Adsorbtion on CuOₓ and NiOₓ clusters Attached to the Anatase TiO₂(101) Surface by DFT Calculations. DPG-Frühjahrstagung 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/101079 ( reposiTUm)

Kraushofer, F., Franceschi, G., Zdenek, J., Bichler, M., Riva, M., Schmid, M., Diebold, U., Blaha, P., & Parkinson, G. S. (2019). Surface structure of Ti-doped Hematite α-Fe2O3 films grown by pulsed laser deposition. DPG-Frühjahrstagung 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/101082 ( reposiTUm)

Ehsan, S., Arrigoni, M., Madsen, G., & Blaha, P. (2019). A first-principle self-consistent phonon approach for studying the vibrational properties of the high-temperature phases of pervoskites. DPG-Frühjahrstagung 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/101078 ( reposiTUm)

Belbase, K., Tröster, A., & Blaha, P. (2019). Implementation of stress tensor in LAPW method with emphasis on WIEN2k. DPG-Frühjahrstagung 2019, Regensburg, Germany. http://hdl.handle.net/20.500.12708/101081 ( reposiTUm)

Blaha, P. (2019). Accuracy of electronic structure calculations. Workshop on Precision Quantification in DFT, Louvain-la-Neuve, Belgium. http://hdl.handle.net/20.500.12708/101108 ( reposiTUm)

Blaha, P. (2019). DFT approximations: Which one to use ? ICAMM 2019, Rennes, France. http://hdl.handle.net/20.500.12708/101126 ( reposiTUm)

Blaha, P. (2019). The all-electron APW code WIEN2k: Applications to phonon related properties. 5th Workshop on ab initio phonon calculations, Krakow, Poland. http://hdl.handle.net/20.500.12708/101246 ( reposiTUm)

Kraushofer, F., Zdenek, J., Bichler, M., Hulva, J., Setvin, M., Schmid, M., Diebold, U., Blaha, P., & Parkinson, G. S. (2018). Atomic-scale structure of the Hematite α-Fe2O3(1-102) surface. DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany, EU. http://hdl.handle.net/20.500.12708/100671 ( reposiTUm)

Bichler, M., Kraushofer, F., Zdenek, J., Parkinson, G. S., & Blaha, P. (2018). The (O12) surfaces of hematite and their interactions with water - a DFT study. DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany, EU. http://hdl.handle.net/20.500.12708/100670 ( reposiTUm)

Blaha, P. (2018). Density Functional Theory. Bandstructure meets quantum-field theory, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/100709 ( reposiTUm)

Blaha, P. (2018). An Overview on WIEN2k. 25th WIEN2k workshop, Boston, USA, Non-EU. http://hdl.handle.net/20.500.12708/100711 ( reposiTUm)

Blaha, P. (2018). Calculations of NMR parameter in insulating and metallic solids. Insight from Band Structure, or: How to digest Spaghetti, MPI for Solid State Research, Stuttgart, Germany, EU. http://hdl.handle.net/20.500.12708/100729 ( reposiTUm)

Ruh, T., Lejaeghere, K., Cottenier, S., & Blaha, P. (2018). The Delta Project - toward a precision benchmark set for solid state DFT. AHPC18 - Austrian HPC Meeting 2018, Linz, Austria. http://hdl.handle.net/20.500.12708/101141 ( reposiTUm)

Ruh, T., Lejaeghere, K., Cottenier, S., & Blaha, P. (2018). The Delta‐Project - Toward a Precision Benchmark Set for Solid State DFT. 33. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100654 ( reposiTUm)

Bichler, M., & Blaha, P. (2018). The (012) Surfaces of Hematite - a DFT Study. 33. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100651 ( reposiTUm)

Kalantari, L., Tran, F., & Blaha, P. (2018). Testing Nonlocal van der Waals Functionals for Layered Materials. 33. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100653 ( reposiTUm)

Blaha, P., & Tran, F. (2018). Effects of different Exchange-Correlation approximations on various materials properties. From Electrons to Phase Transitions, Vienna, Austria. http://hdl.handle.net/20.500.12708/100675 ( reposiTUm)

Tran, F., Ehsan, S., & Blaha, P. (2018). Assessment of the GLLB-SC potential for solid-state properties and attempts of improvement. DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany, EU. http://hdl.handle.net/20.500.12708/100669 ( reposiTUm)

Kalantari, L., Tran, F., & Blaha, P. (2018). Test and analysis of nonlocal van der Waals density functionals for solids. DPG-Frühjahrstagung und EPS-CMD27, Berlin, Germany, EU. http://hdl.handle.net/20.500.12708/100672 ( reposiTUm)

Knoll, C., Müller, D., Gravogl, G., Artner, W., Werner, A., Harasek, M., Weinberger, P., Ruh, T., & Blaha, P. (2018). Investigations of the Reaction Kinetics of Thermochemical Energy Storage Materials. 33. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100650 ( reposiTUm)

Ehsan, S., Tröster, A., & Blaha, P. (2017). Calculation of cubic and tetragonal phases of RbCaF₃: A DFT study. 32. Workshop Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100259 ( reposiTUm)

Bagheri, M., & Blaha, P. (2017). Energy dependence of XPS Valence band spectoscpopy: DFT calculations in comparisson with hard X-ray photo emission experiments. 32. Workshop Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100260 ( reposiTUm)

Blaha, P. (2017). An overview of the WIEN2k package. 24#^{th} Wien2k Workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/100203 ( reposiTUm)

Ruh, T., Knoll, C., Müller, D., Weinberger, P., & Blaha, P. (2017). DFT Study of Water Adsorption on Cation Doped (001)-MgO Surfaces. DPG Frühjahrstagung 2017, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/100290 ( reposiTUm)

Blaha, P. (2017). Calculations of NMR shifts in metallic and insulating solids. 253#^{rd} American Chemical Society National Meeting, San Francisco, USA, Non-EU. http://hdl.handle.net/20.500.12708/100297 ( reposiTUm)

Kalantari, L., & Blaha, P. (2017). Study of Y NMR shielding in intermetallic Yttrium compounds. 32. Workshop Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100263 ( reposiTUm)

Ruh, T., Knoll, C., Müller, D., Weinberger, P., & Blaha, P. (2017). DFT study of water adsorption on alkaline-earth-oxide surfaces. 32. Workshop Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100264 ( reposiTUm)

Ruh, T., & Blaha, P. (2017). Improving the parallel performance of WIEN2k. AHCP17, Grundlsee, Austria. http://hdl.handle.net/20.500.12708/100280 ( reposiTUm)

Ruh, T., Knoll, C., Müller, D., Weinberger, P., & Blaha, P. (2017). Alkaline-Earth-Doped MgO-Surfaces. AHCP17, Grundlsee, Austria. http://hdl.handle.net/20.500.12708/100281 ( reposiTUm)

Bagheri, M., & Blaha, P. (2017). DFT calculations of energy dependent XPS valence band spectra. DPG Frühjahrstagung 2017, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/100286 ( reposiTUm)

Kalantari, L., & Blaha, P. (2017). Computational study of Y NMR shielding in intermetallic yttrium compounds. DPG Frühjahrstagung 2017, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/100287 ( reposiTUm)

Tröster, A., Belbase, K., & Blaha, P. (2017). Implementation of Stress Tensor in the LAPW Method. Mainz Materials Simulation Days at CECAM-DE-SMSM, Mainz, Germany, EU. http://hdl.handle.net/20.500.12708/100558 ( reposiTUm)

Blaha, P. (2017). A simple way to apply nonlocal van der Waals functionals within all-electron methods. 17#^{th} International Conference on Density Functional Theory and its Applications, Tällberg, Sweden, EU. http://hdl.handle.net/20.500.12708/100348 ( reposiTUm)

Sipr, O., Khan, S., Ebert, H., Blaha, P., & Minar, J. (2017). Importance of Madelung potential for magnetism of alloys: FePd studied via CPA and via supercells. 17#^{th} International Conference on Density Functional Theory and its Applications, Tällberg, Sweden, EU. http://hdl.handle.net/20.500.12708/100349 ( reposiTUm)

Bichler, M., Kraushofer, F., Zdenek, J., Parkinson, G. S., & Blaha, P. (2017). The (012) Surfaces of Hematite - a DFT Study. Joint Annual Meeting of SPS and ÖPG, Geneva, Switzerland, Non-EU. http://hdl.handle.net/20.500.12708/100352 ( reposiTUm)

Kalantari, L., & Blaha, P. (2017). Computational study of Y NMR shielding in intermetallic Y compounds. Joint Annual Meeting of SPS and ÖPG, Geneva, Switzerland, Non-EU. http://hdl.handle.net/20.500.12708/100350 ( reposiTUm)

Ruh, T., Knoll, C., Müller, D., Weinberger, P., & Blaha, P. (2017). DFT Study of Water Adsorption on Alkaline-Earth-Oxide Surfaces. Solids4Fun Summerschool 2017, Waidhofen ad.Ybbs, Austria. http://hdl.handle.net/20.500.12708/100370 ( reposiTUm)

Bichler, M., & Blaha, P. (2017). The (012) surface of Hematite and their AFM structure. Solids4Fun Summerschool 2017, Waidhofen ad.Ybbs, Austria. http://hdl.handle.net/20.500.12708/100369 ( reposiTUm)

Ruh, T., Knoll, C., Müller, D., Weinberger, P., & Blaha, P. (2017). DFT Study of Water Adsorption on Ca-Doped (001)-MgO Surfaces. Joint Annual Meeting of SPS and ÖPG, Geneva, Switzerland, Non-EU. http://hdl.handle.net/20.500.12708/100366 ( reposiTUm)

Fröhlich, K., Abrahams, I., Blaha, P., & Trifonova, A. (2017). Application of density functional theory for design and understanding of NMC cathodes. European Materials Research Society Fall Meeting, Warsaw, Poland, EU. http://hdl.handle.net/20.500.12708/100462 ( reposiTUm)

Bichler, M., Kraushofer, F., Jakub, Z., Parkinson, G. S., & Blaha, P. (2017). The (012) surfaces of hematite and their interactions with water - a DFT study. DPG Frühjahrstagung 2017, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/100289 ( reposiTUm)

Bichler, M., Kraushofer, F., Jakub, Z., Parkinson, G. S., & Blaha, P. (2017). DFT study of the (012) surface of hematite. 32. Workshop Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/100262 ( reposiTUm)

Tran, F., Stelzl, J., & Blaha, P. (2017). Implementation of nonlocal van der Waals functionals into the LAPW method. DPG Frühjahrstagung 2017, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/100288 ( reposiTUm)

Blaha, P. (2016). An overview of the WIEN2k package for beginners. 23rd WIEN2k workshop, Hamilton, Canada, Non-EU. http://hdl.handle.net/20.500.12708/99953 ( reposiTUm)

Blaha, P. (2016). The magnetite (001) surface. 28th Canadian Materials Science Conference, Hamilton, Canada, Non-EU. http://hdl.handle.net/20.500.12708/99955 ( reposiTUm)

Blaha, P. (2016). Theoretical Spectroscopy on Fullerenes. 11th International Symposium on Computational Challenges and Tools for Nanotubes (CCTN16), Vienna, Austria. http://hdl.handle.net/20.500.12708/99991 ( reposiTUm)

Blaha, P. (2016). Calculations of NMR shifts in insulating and metallic solids. ICAMM2016, Rennes, France, EU. http://hdl.handle.net/20.500.12708/99992 ( reposiTUm)

Ruh, T., Knoll, C., Müller, D., Weinberger, P., & Blaha, P. (2016). DFT study of water adsorption on mixed (Mg,Ca)-Oxide surfaces. ICAMM2016, Rennes, France, EU. http://hdl.handle.net/20.500.12708/99993 ( reposiTUm)

Bichler, M., & Blaha, P. (2016). Structure optimization of 2H-MoSe₂ and 1T-MoSe₂. 31. Workshop on Novel Materials and Superconductivity, Obertraun, Austria, Austria. http://hdl.handle.net/20.500.12708/99915 ( reposiTUm)

Blaha, P. (2016). A common energy zero for total energies. Towards a Common Format for Computational Materials Science Data, Lausanne, CH, Non-EU. http://hdl.handle.net/20.500.12708/99912 ( reposiTUm)

Blaha, P. (2016). Wavefuctions and densities in WIEN2k. Towards a Common Format for Computational Materials Science Data, Lausanne, CH, Non-EU. http://hdl.handle.net/20.500.12708/99913 ( reposiTUm)

Blaha, P. (2016). DFT simulations of surfaces, interfaces and multilayers. Physics of X-Ray and Neutron Multilayer Structures, University Twente, Netherlands, EU. http://hdl.handle.net/20.500.12708/100018 ( reposiTUm)

Ruh, T., & Blaha, P. (2016). Evaluating Eigensolver Schemes within the Density Functional Theory Package WIEN2k. 2016 International Conference on High Performance Computing&Simulation (HPCS 2016), Innsbruck, Austria. http://hdl.handle.net/20.500.12708/99985 ( reposiTUm)

Jakub, Z., Kraushofer, F., Bichler, M., Setvin, M., Hulva, J., Schmid, M., Diebold, U., Blaha, P., & Parkinson, G. S. (2016). Atomic scale studies of the Hematite (012) surface. 2nd German-French Summer School on noncontact AFM, Osnabrück/Germany, EU. http://hdl.handle.net/20.500.12708/133072 ( reposiTUm)

Tran, F., Stelzl, J., & Blaha, P. (2016). Accuracy of Density Functional Theory for Materials Properties. 28th Canadian Materials Science Conference, Hamilton, Canada, Non-EU. http://hdl.handle.net/20.500.12708/99956 ( reposiTUm)

Tran, F., & Blaha, P. (2016). Rungs 1 to 4 of DFT Jacob’s ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids. Vicom-workshop 2016-I, Stadtschlaining, Austria. http://hdl.handle.net/20.500.12708/99925 ( reposiTUm)

Blaha, P., & Tran, F. (2016). Core-level Spectroscopy with all-electron DFT and WIEN2k. EUSpec Winter School on Core-level Spectroscopy, Ajdovscina, Slowenia, EU. http://hdl.handle.net/20.500.12708/99914 ( reposiTUm)

McDermott, E., Bliem, R., Parkinson, G. S., Diebold, U., & Blaha, P. (2015). Surface Adsorbates and Defects on the Subsurface Cation Vacancy Stabilized Surface of Magnetite (001). 79. Jahrestagung der DPG und DPG-Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/99604 ( reposiTUm)

Blaha, P. (2015). Approximations to exact exchange potentials in solids. ViCoM Spring meeting 2015, Stadtschlaining, Austria. http://hdl.handle.net/20.500.12708/99608 ( reposiTUm)

Blaha, P. (2015). DFT calculations for solids, surfaces and interfaces. Seminar Materialwissenschaften, Universität Salzburg, Salzburg, Austria. http://hdl.handle.net/20.500.12708/99617 ( reposiTUm)

Bespalov, I., Datler, M., Buhr, S., Zeininger, J., Blaha, P., Rupprechter, G., & Suchorski, Y. (2015). Surface Oxidation of Zr: PEEM, FIM, XPS and DFT Study. 4rd Annual FOXSI PhD Workshop, Haus im Ennstal, Austria. http://hdl.handle.net/20.500.12708/99599 ( reposiTUm)

Bespalov, I., Datler, M., Buhr, S., Zeininger, J., Blaha, P., Rupprechter, G., & Suchorski, Y. (2015). Initial stages of Zr surface oxidation: XPS, PEEM, FIM, FEM and DFT studies. International SFB FOXSI Symposium 2015, TUtheSky Lounge, TU Vienna, Austria. http://hdl.handle.net/20.500.12708/99623 ( reposiTUm)

Sipr, O., Khan, S., Blaha, P., Ebert, H., & Minar, J. (2015). A detailed view on the effect of the spin-orbit coupling on the magnetocrystalline anisotropy: case study of FePt. Psi-k 2015, San Sebastian, Spain, EU. http://hdl.handle.net/20.500.12708/99695 ( reposiTUm)

Blaha, P. (2015). NMR in molecules, insulators and metals. SFB Vicom workshop 2015-II, Vienna, Austria. http://hdl.handle.net/20.500.12708/99719 ( reposiTUm)

Blaha, P. (2015). Electron-hole interactions in theoretical XAFS calculations. XAFS16, Karlsruhe, Germany, EU. http://hdl.handle.net/20.500.12708/99687 ( reposiTUm)

Blaha, P. (2015). An overview of WIEN2k for beginners. 22nd WIEN2k workshop, Singapore, EU. http://hdl.handle.net/20.500.12708/99666 ( reposiTUm)

Laskowski, R., & Blaha, P. (2015). Computing NMR shielding by DFT and full potential all electron LAPW method. ICMAT 2015, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/99669 ( reposiTUm)

Blaha, P. (2015). Subsurface Cation Vacancy Stabilization of the Magnetite (001) Surface. ICMAT 2015, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/99667 ( reposiTUm)

Rocquefelte, X., Schwarz, K., Blaha, P., & van den Brink, J. (2015). High-pressure cupric oxide: a room-temperature multiferroic. Psi-k 2015, San Sebastian, Spain, EU. http://hdl.handle.net/20.500.12708/99694 ( reposiTUm)

Blaha, P. (2015). Electron -‐ hole interactions in theoretical spectroscopy. Psi-k 2015, San Sebastian, Spain, EU. http://hdl.handle.net/20.500.12708/99693 ( reposiTUm)

Blaha, P. (2015). Density Functional Theory studies of Solids and Surfaces. 16th Solid-State Day, Zentrum für Festkörperchemie und neue Materialien, Hannover, Deutschland, EU. http://hdl.handle.net/20.500.12708/99585 ( reposiTUm)

Bliem, R., Gamba Vasquez, O. A., Pavelec, J., McDermott, E., Schmid, M., Blaha, P., Diebold, U., & Parkinson, G. S. (2015). Characterizing metal adsorption at the Fe₃O₄ (001) surface. 30. Workshop on Novel Materials and Superconductivity, Obertraun, Austria, Austria. http://hdl.handle.net/20.500.12708/99590 ( reposiTUm)

Blaha, P. (2015). Theory of NMR chemical shifts. 30. Workshop on Novel Materials and Superconductivity, Obertraun, Austria, Austria. http://hdl.handle.net/20.500.12708/99589 ( reposiTUm)

Bliem, R., Gamba Vasquez, O. A., Pavelec, J., Zavodony, A., van der Hoeven, J., McDermott, E., Schmid, M., Blaha, P., Diebold, U., & Parkinson, G. S. (2015). Adsorption and reactivity of single metal adatoms at the Fe₃O₄(001) surface. SUNCAT Summer Institute 2015, Stannford/USA, Non-EU. http://hdl.handle.net/20.500.12708/132554 ( reposiTUm)

Tran, F., Betzinger, M., Blaha, P., & Blügel, S. (2015). Comparison between exact and semilocal exchange potentials: An all-electron study for solids. 79. Jahrestagung der DPG und DPG-Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/99603 ( reposiTUm)

Tran, F., Blaha, P., Betzinger, M., & Blügel, S. (2015). Comparison between Exact Exchange and Semilocal Exchange Potentials: An All-Electron Study for Solids. DFT2015: 16th International Conference on Density Functional Theory and its Applications, Debrecen, Hungary, EU. http://hdl.handle.net/20.500.12708/99696 ( reposiTUm)

Tran, F., Betzinger, M., Blaha, P., & Blügel, S. (2015). Comparison between Exact Exchange and Semilocal Exchange Potentials: An All-Electron Study for Solids. ICMAT 2015, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/99668 ( reposiTUm)

Tran, F., & Blaha, P. (2015). Improving the universality of the Becke-Johnon potential. SFB Vicom workshop 2015-II, Vienna, Austria. http://hdl.handle.net/20.500.12708/99720 ( reposiTUm)

Rocquefelte, X., Blaha, P., Schwarz, K., Kumar, S., & van den Brink, J. (2014). High pressure cupric oxide: a root temperature multiferroic. 29. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/99320 ( reposiTUm)

Rettenwander, D., Blaha, P., Laskowski, R., Schwarz, K., Bottke, P., Wilkening, M., & Amthauer, G. (2014). A DFT study of the role of Al³⁺ in the fast ioni conductor Li₇₋₃ₓAl₃₋ₓLa₃Zr₂O₁₂ garnets. 29. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/99321 ( reposiTUm)

McDermott, E., Bazylewski, P., Chang, G. S., Van Nguyen, L., & Blaha, P. (2014). Study of spin-polarized behavior in Co-doped graphene. 29. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/99322 ( reposiTUm)

McDermott, E., Bazylevski, P., Chang, G. S., & Blaha, P. (2014). Study of Spin-Polarized Behaviour in Cobalt Decorated Graphene. DPG Frühjahrstagung 2014, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/99337 ( reposiTUm)

Blaha, P. (2014). Excitonic effects in solids via the BSE equation. COST MP1306 EUSpec: WAM 2014, Louvain-la-Neuve, Be, EU. http://hdl.handle.net/20.500.12708/99401 ( reposiTUm)

Blaha, P., Assmann, E., Laskowski, R., Held, K., Okamoto, S., & Sangiovanni, G. (2014). Oxide heterostructures for efficient solar cells. E-MRS Springmeeting 2014, Lille, France, EU. http://hdl.handle.net/20.500.12708/99358 ( reposiTUm)

Blaha, P. (2014). Theoretical NMR spectroscopy. PGI Kolloquium 2014, Jülich, Germany, EU. http://hdl.handle.net/20.500.12708/99359 ( reposiTUm)

Blaha, P. (2014). An overview of the Wien2k package for beginners. 21th WIEN2k workshop, Nantes, France, EU. http://hdl.handle.net/20.500.12708/99384 ( reposiTUm)

Blaha, P., Rettenwander, D., Laskowski, R., Schwarz, K., Bottke, P., Wilkening, M., Geiger, C. A., & Amthauer, G. (2014). A DFT study of Al-NMR in the fast ion-conductor Li₇₋₃ₓAlₓLa₃Zr₂O₁₂. 3rd International Conference on Advanced Materials Modelling: ICAMM 2014, Nantes, France, EU. http://hdl.handle.net/20.500.12708/99383 ( reposiTUm)

Blaha, P. (2014). Introduction to the WIEN2k package. 22. WIEN2k workshop, Warschau, Polen, EU. http://hdl.handle.net/20.500.12708/99407 ( reposiTUm)

Blaha, P. (2014). Basic concepts of bandstructure methods and the APW based methods. Chandrasekhar Lectures & Embedded Discussion Meeting: Strongly correlated systems: from models to materials, Bangalore, India, Non-EU. http://hdl.handle.net/20.500.12708/99206 ( reposiTUm)

Blaha, P. (2014). Atomic forces and structural instabilities determined by WIEN2k. 4th Workshop on ab initio phonon calculations, Crakow, Pl, EU. http://hdl.handle.net/20.500.12708/99460 ( reposiTUm)

Asali, A., Toson, P., Blaha, P., & Fidler, J. (2014). Dependence of Magnetic Anisotropy Energy on c/a Ratio of X2Fe14B (X = Y, Pr, Dy). IEEE Int. Magnetics Conference (Intermag 2014), Dresden, Deutschland, Non-EU. http://hdl.handle.net/20.500.12708/131774 ( reposiTUm)

Assmann, E., Kunes, J., Toschi, A., Blaha, P., & Held, K. (2014). wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions. ViCoM Conference; From Electrons to Phase Transitions, Wien, Österreich, Austria. http://hdl.handle.net/20.500.12708/131683 ( reposiTUm)

Assmann, E., Blaha, P., Held, K., Okamoto, S., & Sangiovanni, G. (2014). Oxide heterostructures for efficient solar cells. SCES 2014 - The International Conference on Strongly Correlated Electron Systems, Grenoble, France, EU. http://hdl.handle.net/20.500.12708/131716 ( reposiTUm)

Assmann, E., Blaha, P., Held, K., Okamoto, S., & Sangiovanni, G. (2014). Oxide heterostructures for efficient solar cells. 27th International Conference on Low Temperature Physics (LT27), Buenos Aires, Argentina, Non-EU. http://hdl.handle.net/20.500.12708/131722 ( reposiTUm)

Assmann, E., Kunes, J., Toschi, A., Blaha, P., & Held, K. (2014). wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions. 4th VSC Workshop, Neusiedl am See, Österreich, Austria. http://hdl.handle.net/20.500.12708/131689 ( reposiTUm)

Assmann, E., Kunes, J., Toschi, A., Blaha, P., & Held, K. (2014). wien2wannier: from linearized augmented plane waves to maximally localized Wannier functions. 29. Workshop Novel Materials and superconductors, Focus: topological insulators, Obertraun, Österreich, Austria. http://hdl.handle.net/20.500.12708/131737 ( reposiTUm)

Tran, F., Karsai, F., & Blaha, P. (2014). Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods. DPG Frühjahrstagung 2014, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/99340 ( reposiTUm)

Tran, F., Karsai, F., & Blaha, P. (2014). Study of nonmagnetic and ferromagnetic fcc cerium with one-electron methods. 3rd International Conference on Advanced Materials Modelling: ICAMM 2014, Nantes, France, EU. http://hdl.handle.net/20.500.12708/99382 ( reposiTUm)

Karsai, F., Tiwald, F. P., Burgdörfer, J., Blaha, P., Wirtz, L., Laskowski, R., Tran, F., Koller, D., & Gräfe, S. (2014). The F Center in Lithium Fluoride revisited: comparison of solid-state physics and quantum-chemistry approaches. DPG Frühjahrstagung 2014, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/99339 ( reposiTUm)

Blaha, P. (2013). Introduction of DFT calculations for solids and surfaces. DPG SPP 1613: Summer School Solar H#_{2}, Ellwangen, Germany, EU. http://hdl.handle.net/20.500.12708/99095 ( reposiTUm)

Blaha, P. (2013). The F-center in LiF. 18th ETSF Workshop on Electronic Excitations, Luxembourg, EU. http://hdl.handle.net/20.500.12708/99094 ( reposiTUm)

Blaha, P. (2013). Xanes and EELS calculations of L2,3 edges in transition-metal compounds. 38th Conference on Vacuum Ultraviolet and X-ray Physics (VUVX2013), Hefei, China, Non-EU. http://hdl.handle.net/20.500.12708/99069 ( reposiTUm)

Blaha, P. (2013). An overview of the new WIEN2k package. 20th Wienk-workshop, Pennstate University, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/99078 ( reposiTUm)

Blaha, P. (2013). Introduction to WIEN2k. ERC Workshop: Ab initio Dynamical Vertex Approximation, Baumschlagerberg, Vorderstoder, Austria. http://hdl.handle.net/20.500.12708/99084 ( reposiTUm)

Blaha, P. (2013). Highlights and future plans of P07. SFB Vicom workshop 2013-2, Stadtschlaining, Austria. http://hdl.handle.net/20.500.12708/99133 ( reposiTUm)

Blaha, P. (2013). All-electron calculations of core and valence EELS. Computational Methods in Transition Electron Microcopy, Schloss Ringberg, Tegernsee, Deutschland, EU. http://hdl.handle.net/20.500.12708/98987 ( reposiTUm)

Kosak, R., Blaha, P., Parkinson, G. S., Novotny, Z., & Diebold, U. (2013). Adsorption of Pd and Au over Fe₃O₄ (001) surface. Recent Electronic-Structure Theories and Related Experiments, Stuttgart, Germany, EU. http://hdl.handle.net/20.500.12708/99053 ( reposiTUm)

Kosak, R., Blaha, P., Parkinson, G. S., Novotny, Z., & Diebold, U. (2013). Investigation of Pd mobility on the Fe₃O₄(001) surface due to CO. COST Action CM1104 “Reducible oxide chemistry, structure and functions” Working Groups Meeting, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/99042 ( reposiTUm)

Wissgott, P., Assmann, E., Kunes, J., Toschi, A., Blaha, P., & Held, K. (2013). woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement. 28th Workshop on Novel Materials and Superconductivity, Planneralm, Österreich, Austria. http://hdl.handle.net/20.500.12708/130874 ( reposiTUm)

Blaha, P. (2012). Materials Science with WIEN2k on VSC-1 and VSC-2. VSC workshop, Neusiedl/See, Austria. http://hdl.handle.net/20.500.12708/98728 ( reposiTUm)

Koch, H., Laskowski, R., & Blaha, P. (2012). Adsorption of Au atoms on the h-BN/Rh(111) nanomesh. 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/98748 ( reposiTUm)

Laskowski, R., & Blaha, P. (2012). Implementation of NMR into the LAPW method. 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/98749 ( reposiTUm)

Blaha, P. (2012). An overview of the WIEN2k package for beginners. 19th WIEN2k workshop, Tokyo, Japan, Non-EU. http://hdl.handle.net/20.500.12708/98787 ( reposiTUm)

Blaha, P. (2012). Calculations of NMR chemical shifts and quadrupole splittings in inorganic solids. Seminar Chemie, RWTH Aachen, Aachen, Germany, EU. http://hdl.handle.net/20.500.12708/98799 ( reposiTUm)

Sangiovanni, G., Assmann, E., Blaha, P., Held, K., & Okamoto, S. (2012). Theoretical Study of Orbital-, Spin- and Charge-Reconstruction in LVO/STO Heterostructures. Nature Conference: Frontiers in Electronic Materials, Aachen/Germany, EU. http://hdl.handle.net/20.500.12708/130024 ( reposiTUm)

Assmann, E., Blaha, P., Held, K., Okamoto, S., & Sangiovanni, G. (2012). Oxide Heterostructures for Efficient Solar Cells. ViCom Workshop 2012, Schlaining, Austria. http://hdl.handle.net/20.500.12708/130025 ( reposiTUm)

Assmann, E., Sangiovanni, G., Laskowski, R., Blaha, P., Held, K., & Okamoto, S. (2012). Bulk and interface properties of Lantanum vanadate: Correlated Heterostructures for Fun and Profit. 27. Workshop on Novel Materials and Superconductors 2012, Planneralm, Austria. http://hdl.handle.net/20.500.12708/130022 ( reposiTUm)

Laskowski, R., & Blaha, P. (2012). Origin of NMR chemical shifts. SFB Vicom 2012-2, Stadtschlaining, Austria. http://hdl.handle.net/20.500.12708/98873 ( reposiTUm)

Blaha, P. (2012). DFT based simulations of solids using WIEN2k. Colloquium at Université Pierre et Marie Curie, Paris, Fr, EU. http://hdl.handle.net/20.500.12708/98874 ( reposiTUm)

Laskowski, R., & Blaha, P. (2012). Interpretation of the NMR chemical shifts in alkali fluorides by ab-initio calculations. ICAMM 2012 (International Conference on Advanced Modelling), Nantes, France, EU. http://hdl.handle.net/20.500.12708/98766 ( reposiTUm)

Blaha, P. (2012). Interpretation of NMR and XAS spectroscopies by ab initio calculations. SPSSM-4 (4th International Symposium on Strucutre-Property Relationships in Solid State Materials), Bordeaux, France, EU. http://hdl.handle.net/20.500.12708/98773 ( reposiTUm)

Blaha, P. (2012). DFT calculations for surfaces and interfaces. SFB FOXSI: Annual Symposium, Stadtschlaining, Austria. http://hdl.handle.net/20.500.12708/98784 ( reposiTUm)

Blaha, P. (2012). DFT Tutorium (Wien2k). Bandstructure meets Many Body Theory, Vienna, Austria. http://hdl.handle.net/20.500.12708/98785 ( reposiTUm)

Tran, F., Koller, D., Karsai, F., Blaha, P., & Botana, A. (2012). Hybrid functionals in WIEN2k: implementation and applications. 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/98745 ( reposiTUm)

Koller, D., Tran, F., & Blaha, P. (2012). Analysis and Improvement of the modified Becke-Johnson exchange potential. 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/98746 ( reposiTUm)

Kabliman, E., Ruban, A., Peil, O., Blaha, P., Schwarz, K., & Johansson, B. (2012). Ab initio-based mean field theory of site occupation in binary sigma phases. 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/98747 ( reposiTUm)

Blaha, P., & Koller, D. (2011). Results of advanced DFT functionals with WIEN2k. 2nd SFB-ViCoM Workshop, Wien, Austria. http://hdl.handle.net/20.500.12708/98493 ( reposiTUm)

Blaha, P. (2011). Core level spectroscopy. WIEN2k-2011, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98518 ( reposiTUm)

Blaha, P. (2011). An overview of the WIEN2k package. WIEN2k-2011, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98516 ( reposiTUm)

Blaha, P., & Laskowski, R. (2011). BSE calculations of L2,3 edges of transition metal compounds. Cecam workshop: X-ray spectroscopy: recent advances in modelling and new challenges, Zürich, CH, Non-EU. http://hdl.handle.net/20.500.12708/98527 ( reposiTUm)

Blaha, P. (2011). Theoretical simulations of solids using density functional theory and the WIEN2k code. 16. Tagung Festkörperanalytik, Wien, Austria. http://hdl.handle.net/20.500.12708/98519 ( reposiTUm)

Blaha, P. (2011). Simulations of XANES/ELNES spectra using the WIEN2k code based on DFT and beyond. Cecam workshop: Density functional theory and transition electron microscopy, Lausanne, CH, Non-EU. http://hdl.handle.net/20.500.12708/98528 ( reposiTUm)

Blaha, P. (2011). Simulation of XANES/ELNES spectra using the WIEN2k code based on DFT and beyond. Kolloquium Physikalische Chemie, Universität München, München, Deuschland, EU. http://hdl.handle.net/20.500.12708/98511 ( reposiTUm)

Müller, F., Hüfner, S., Sachdev, H., Laskowski, R., Blaha, P., & Schwarz, K. (2011). Epitaxial Growth of hexagonal Boron Nitride Monolayers by a three-step boration-oxydation-nitration process. Frühjahrstagung des Arbeitskreises Festkörperphysik der DPG, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/98482 ( reposiTUm)

Spiel, C., Blaha, P., Suchorski, Y., Schwarz, K., & Rupprechter, G. (2011). An insight into the CeO₂/Pt(111) interface via first-principles DFT calculations. 14. Österreichische Chemietage 2011, Linz, Austria. http://hdl.handle.net/20.500.12708/98630 ( reposiTUm)

Assmann, E., Sangiovanni, G., Okamoto, S., Blaha, P., & Held, K. (2011). Bulk and Interface Properties of Lanthanum Vanadate. International Conference on Advanced Materials 2011 (ICAM 2011), Coimbatore, Coimbatore, Indien, Non-EU. http://hdl.handle.net/20.500.12708/130026 ( reposiTUm)

Koller, D., Tran, F., & Blaha, P. (2011). On the merits and limits of the modified Becke-Johnson exchange potential. 14th International Density Functional Theory Conference, Athens, Greece, EU. http://hdl.handle.net/20.500.12708/98537 ( reposiTUm)

Tran, F., & Blaha, P. (2011). Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set. 14th International Density Functional Theory Conference, Athens, Greece, EU. http://hdl.handle.net/20.500.12708/98538 ( reposiTUm)

Blaha, P., Tran, F., & Haas, P. (2011). An optimal GGA functional for molecules and solids. 14th International Density Functional Theory Conference, Athens, Greece, EU. http://hdl.handle.net/20.500.12708/98536 ( reposiTUm)

Blaha, P. (2010). The WIEN2k program package. 25. Workshop “Novel Materials and Superconductivity,” Planneralm, Austria. http://hdl.handle.net/20.500.12708/98233 ( reposiTUm)

Blaha, P. (2010). DFT based calculations of EELS using WIEN2k. Frontiers in EELS, TU Wien, Austria. http://hdl.handle.net/20.500.12708/98244 ( reposiTUm)

Laskowski, R., & Blaha, P. (2010). The calculations of the XANES L edges of 3d compounds. Theoretical Spectroscopy: DFT and Beyond for real materials; DPG Spring Meeting 2010, Regensburg, Germany, EU. http://hdl.handle.net/20.500.12708/98256 ( reposiTUm)

Schwarz, K., & Blaha, P. (2010). Electronic structure of solids using WIEN2k. GAMM 2010, Karlsruhe, Germany, EU. http://hdl.handle.net/20.500.12708/98254 ( reposiTUm)

Blaha, P. (2010). An overview of P07. ViCoM Workshop 2010, Stadtschlaining, Austria. http://hdl.handle.net/20.500.12708/98344 ( reposiTUm)

Blaha, P. (2010). Challenges of large-scale simulations with all-electron methods. CEAM workshop: How exciting! Hands-on workshop on excitations in solids employing the EXCITING code, Lausanne, Schweiz, Non-EU. http://hdl.handle.net/20.500.12708/98356 ( reposiTUm)

Blaha, P. (2010). Electronic structure and atomic forces by WIEN2k. 3rd workshop on ab-initio phonon calculations, Cracow, Poland, EU. http://hdl.handle.net/20.500.12708/98377 ( reposiTUm)

Blaha, P. (2010). DFT functionals and their performance in solids. Cecam workshop: Transport Phenomena in Molecular Nanostructures, Zürich, Non-EU. http://hdl.handle.net/20.500.12708/98292 ( reposiTUm)

Blaha, P. (2010). Calculations of Hyperfine parameters in solids based on DFT and using WIEN2k. 3rd International Conference on Hyperfine Interactions and Nuclear Quadrupole Interactions, Genf, Non-EU. http://hdl.handle.net/20.500.12708/98325 ( reposiTUm)

Blaha, P. (2010). An overview of the WIEN2k package. 17th WIEN2k workshop, Nantes, EU. http://hdl.handle.net/20.500.12708/98304 ( reposiTUm)

Blaha, P. (2010). Materials science with WIEN2k: accuracy, efficiency and new features. Physikkolloquium der Universität Giessen, Giessen, EU. http://hdl.handle.net/20.500.12708/98280 ( reposiTUm)

Koch, H., Laskowski, R., & Blaha, P. (2010). Adsorption of gold on the h-BN nanomesh. #Psi#_{k}-2010 Conference, Berlin, EU. http://hdl.handle.net/20.500.12708/98330 ( reposiTUm)

Blaha, P., Hsu, H., Umemoto, K., & Wentzcovitch, R. M. (2010). Spin states and hyperfine interactions of iron in (Mg,Fe)SiO₃ perovskite under pressure. APS March Meeting 2010, Portland, Oregon, Non-EU. http://hdl.handle.net/20.500.12708/98276 ( reposiTUm)

Tran, F., & Blaha, P. (2010). Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. #Psi#_{k}-2010 Conference, Berlin, EU. http://hdl.handle.net/20.500.12708/98331 ( reposiTUm)

Tran, F., & Blaha, P. (2010). Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Theoretical Spectroscopy: DFT and Beyond for real materials; DPG Spring Meeting 2010, Regensburg, Germany, EU. http://hdl.handle.net/20.500.12708/98255 ( reposiTUm)

Blaha, P., Tran, F., & Haas, P. (2010). Insight and development of GGA functionals for solid state calculations. #Psi#_{k}-2010 Conference, Berlin, EU. http://hdl.handle.net/20.500.12708/98327 ( reposiTUm)

Kabliman, E., & Blaha, P. (2010). Ab-initio study of the stabilization of the misfit layer compound (PbS)1.13TaS2. #Psi#_{k}-2010 Conference, Berlin, EU. http://hdl.handle.net/20.500.12708/98329 ( reposiTUm)

Kabliman, E., Ruban, A., Blaha, P., & Schwarz, K. (2010). Disorder and atomic site distributions in the Fe-Cr and other binary alloys with the σ-phase structure. #Psi#_{k}-2010 Conference, Berlin, EU. http://hdl.handle.net/20.500.12708/98328 ( reposiTUm)

Kabliman, E., Blaha, P., Schwarz, K., & Ruban, A. (2010). The atomic site occupancies in the Fe-Cr σ-phase. 17th Int. Conf. Solid Compounds of Transition Elements, Annecy, France, EU. http://hdl.handle.net/20.500.12708/98333 ( reposiTUm)

Kabliman, E., Blaha, P., & Schwarz, K. (2010). Mechanism of stabilization of the misfit layer compound (PbS)1.14TaS2. Summerschool on Computational Materials Science, San Sebastian, Spain, EU. http://hdl.handle.net/20.500.12708/98310 ( reposiTUm)

Blaha, P. (2009). Materials Science with WIEN2k: accuracy, efficiency and new features. 3rd Workshop on Novel Methods for Electronic Structure Calculations, La Plata, Argentina, Non-EU. http://hdl.handle.net/20.500.12708/98077 ( reposiTUm)

Blaha, P. (2009). EFG calculations using WIEN2k. Workshop: “Understanding inorganic materials with the help of NMR spectroscopy and electronic structure calculations,” Dresden, EU. http://hdl.handle.net/20.500.12708/97992 ( reposiTUm)

Blaha, P. (2009). Charge order and valence mixed YBaFe2O5 (Verwey transition). 24. Workshop "Novel Materials and superconductors, Planneralm, Austria. http://hdl.handle.net/20.500.12708/97988 ( reposiTUm)

Blaha, P. (2009). The structure of the h-BN/Rh(111) nanomesh. Mini Symposium on Materials Theory, Uppsala University, Sweden, EU. http://hdl.handle.net/20.500.12708/97990 ( reposiTUm)

Blaha, P. (2009). Magnetic and charge order phase transition in YBaFe₂O₅. Psi-k meeting: “Magnetism in complex systems,” Wien, Austria. http://hdl.handle.net/20.500.12708/98000 ( reposiTUm)

Blaha, P. (2009). Verwey Transition and Mössbauer Parameters in YBaFe₂O₅. ICAME 2009, International Conference on the Application of the Mössbauer Effect, Vienna, Austria. http://hdl.handle.net/20.500.12708/98035 ( reposiTUm)

Blaha, P. (2009). Computational Materials Science with the WIEN2k code. Computational Science and Engineering Workshop CSE2009, Rust, Austria. http://hdl.handle.net/20.500.12708/97896 ( reposiTUm)

Schwarz, K., Blaha, P., & Laskowski, R. (2009). A new iterative diagonalization for WIEN2k. Projektkoordinierungstreffen AGRID-2, Linz, Austria. http://hdl.handle.net/20.500.12708/98002 ( reposiTUm)

Blaha, P. (2009). An overview of the new WIEN2k package. 16th WIEN2k workshop: WIEN2009@PennState, PennState University, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98019 ( reposiTUm)

Haas, P., Tran, F., Blaha, P., & Schwarz, K. (2009). Insight into the performance of (recently proposed) GGA functionals. DFT09, Lyon, France, EU. http://hdl.handle.net/20.500.12708/98060 ( reposiTUm)

Tran, F., Blaha, P., & Schwarz, K. (2009). Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. DFT09, Lyon, France, EU. http://hdl.handle.net/20.500.12708/98061 ( reposiTUm)

Blaha, P., & Schwarz, K. (2008). Materialsimalationen auf atomarer Skala. Austrian Grid 2 - Kickoff-Meeting, Linz, Austria. http://hdl.handle.net/20.500.12708/97750 ( reposiTUm)

Blaha, P. (2008). APW based methods and the WIEN2k code. Center for Computational Materials Science, Wien, Austria. http://hdl.handle.net/20.500.12708/97746 ( reposiTUm)

Blaha, P. (2008). Electronic Structure and XANES/ELNES spectroscopy from DFT (WIEN2k) calculations. 1st International Workshop on Theoretical Calculations of Elnes and Xanes (TEX2008), Nagoya, Japan, Non-EU. http://hdl.handle.net/20.500.12708/97802 ( reposiTUm)

Blaha, P. (2008). An overview of the WIEN2k program. 15th WIEN - workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/97738 ( reposiTUm)

Blaha, P. (2008). Wien2k Tutorial. 1st International Workshop on Theoretical Calculations of Elnes and Xanes (TEX2008), Nagoya, Japan, Non-EU. http://hdl.handle.net/20.500.12708/97803 ( reposiTUm)

Blaha, P. (2008). Unraveling the structure of the h-BN/Rh(111) nanomesh. CMS boardmeeting 2008, Wien, Austria. http://hdl.handle.net/20.500.12708/97859 ( reposiTUm)

Fischer, M., Malcherek, T., Bismayer, U., Blaha, P., & Schwarz, K. (2008). Ab-initio calculation of structural instabilities in cadmium pyroniobate. 16. Jahrestagung der Deutschen Gesellschaft für Kristallographie, Erlangen, Deutschland, EU. http://hdl.handle.net/20.500.12708/97730 ( reposiTUm)

Blaha, P. (2008). Unraveling the structure of h-BN / TM(111) nanomeshes. 9th International Conference on the Structure of Surfaces (ICSOS 9), Salvador, Brasil, Non-EU. http://hdl.handle.net/20.500.12708/97811 ( reposiTUm)

Blaha, P. (2007). Electronic structure, atomic forces, structural relaxations and phonons by WIEN2k. 2nd Workshop on ab-initio phonon calculations, Krakov, Poland, EU. http://hdl.handle.net/20.500.12708/97600 ( reposiTUm)

Blaha, P. (2007). An overview of the WIEN2k package. 14th WIEN2k workshop, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97505 ( reposiTUm)

Musso, M., Reinmüller, A., Knoll, P., Dittrich, H., Krenn, K., Schmidt, G., Blaha, P., Schwarz, K., & Ambrosch-Draxl, C. (2007). Raman spectroscopy of Stibnite (Sb₂S₃). 57. Jahrestagung der Österreichischen Physikalischen Gesellschaft, Donau-Universität Krems, Austria, Austria. http://hdl.handle.net/20.500.12708/97529 ( reposiTUm)

Blaha, P. (2007). Density functional calculations for compounds with heavy elements. Structural Chemistry of Actinide and Lanthanide Inorganic Compounds, St. Petersburg, Russland, Non-EU. http://hdl.handle.net/20.500.12708/97530 ( reposiTUm)

Blaha, P. (2007). Electronic structure calculations of solids with WIEN2k. 2nd MATCOR Summer School: “Theory of the Electronic Structure of Materials,” Königsfeld, Deuschland, EU. http://hdl.handle.net/20.500.12708/97523 ( reposiTUm)

Blaha, P. (2007). WIEN2k. Psi-k Training Graduate School, Bristol, UK, EU. http://hdl.handle.net/20.500.12708/97477 ( reposiTUm)

Blaha, P. (2007). Simulations of nanostructures and phase transitions using WIEN2k. IMPRS Seminar, MPI Physics of Complex Systems, Dresden, EU. http://hdl.handle.net/20.500.12708/97476 ( reposiTUm)

Schwarz, K., & Blaha, P. (2007). Materials Science with WIEN2k. Aurora 2007 Conference on Scientific Computing, Wien, Austria. http://hdl.handle.net/20.500.12708/97489 ( reposiTUm)

Blaha, P. (2007). An overview of the new WIEN2k package. WIEN2007 workshop, PennState University, College Park, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/97490 ( reposiTUm)

Blaha, P., Laskowski, R., Gallauner, T., & Schwarz, K. (2007). Simulations of the h-BN/Rh(111) nanomesh. ICMAT 2007, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97510 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2007). BN nanomesh on metal surfaces - Single layer model. ICMAT 2007, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97509 ( reposiTUm)

Blaha, P. (2007). Electronic and geometric structure of the h-BN/Rh(111) nanomesh. Emmm 2007, Moskau, Russland, Non-EU. http://hdl.handle.net/20.500.12708/97522 ( reposiTUm)

Blaha, P. (2007). Theoretical simulations of the nanomesh. Nanomesh-S - Brainstorming meeting, Universität Zürich, Non-EU. http://hdl.handle.net/20.500.12708/97516 ( reposiTUm)

Musso, M., Reinmüller, A., Knoll, P., Lottermoser, W., Madl, P., Dittrich, H., Schmidt, G., Blaha, P., Schwarz, K., Ambrosch-Draxl, C., & Krenn, K. (2007). A Raman spectroscopic study of Stibnite (Sb₂S₃). 22th workshop on “Novel materials and superconductors,” Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/97463 ( reposiTUm)

Tran, F., Blaha, P., Schwarz, K., & Novak, P. (2007). Implementation and test of various functionals for solid-state calculations. DFT07, Amsterdam, NL, EU. http://hdl.handle.net/20.500.12708/97521 ( reposiTUm)

Blaha, P. (2006). The ferroelectric phase transition in Aurivillius compounds. Institut for High Performance Computing, Singapore, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97238 ( reposiTUm)

Blaha, P. (2006). Large scale computations with WIEN2k. Universität Santiago de Compostela, Spanien, EU. http://hdl.handle.net/20.500.12708/97239 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2006). Boron nitride nanomesh on metal surfaces. 21. Workshop on Novel Materials and Superconductivity, Planneralm/Stmk., Austria. http://hdl.handle.net/20.500.12708/97228 ( reposiTUm)

Blaha, P. (2006). Charge and orbital ordering in solids. Institut for High Performance Computing, Singapore, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97237 ( reposiTUm)

Blaha, P. (2006). An overview of the WIEN2k package. 12th WIEN2k workshop, WIEN, Austria. http://hdl.handle.net/20.500.12708/97252 ( reposiTUm)

Musso, M., Dittrich, H., Schmidt, G., Blaha, P., Schwarz, K., & Knoll, P. (2006). A raman spectroscopic study of stibnite Sb₂S₃. 56. Jahrestagung der Österreichischen Physikalischen Gesellschaft, Graz, Austria. http://hdl.handle.net/20.500.12708/97296 ( reposiTUm)

Blaha, P. (2006). WIEN2k: an augmented-plane-wave + local-orbitals method. Forward Look on European Computational Science: Atomistic Simulations, Jülich, Germany, EU. http://hdl.handle.net/20.500.12708/97316 ( reposiTUm)

Blaha, P. (2006). Theoretical description of transition metal compounds using WIEN2k. Swiss Light Source, PSI, Villingen, Non-EU. http://hdl.handle.net/20.500.12708/97270 ( reposiTUm)

Gallauner, T., Blaha, P., & Schwarz, K. (2006). Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/Ni(111). Nanomesh Workshop 2006, Braunwald,CH, Non-EU. http://hdl.handle.net/20.500.12708/97291 ( reposiTUm)

Corso, M., Goriachko, A., Laskowski, R., Berner, S., Morscher, M., Over, H., Blaha, P., Greber, T., & Osterwalder, J. (2006). Is short-rang order detrimental to long-range order in large-scale self-assembly. Nanomesh Workshop 2006, Braunwald,CH, Non-EU. http://hdl.handle.net/20.500.12708/97292 ( reposiTUm)

Blaha, P., Laskowski, R., Gallauner, T., & Schwarz, K. (2006). h-BN on transition metal surfaces. Nanomesh Workshop 2006, Braunwald,CH, Non-EU. http://hdl.handle.net/20.500.12708/97290 ( reposiTUm)

Schmidt, G., Blaha, P., & Schwarz, K. (2006). DFT-Berechnungen von Sulfosalzen mit WIEN2k. Universität Salzburg, Salzburg, Austria. http://hdl.handle.net/20.500.12708/97271 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2006). Interaction of h-BN with metal surfaces. Nanomesh Workshop 2006, Braunwald,CH, Non-EU. http://hdl.handle.net/20.500.12708/97293 ( reposiTUm)

Blaha, P., & Hebert, C. (2006). EELS simulations with WIEN2k. 5. Workshop on EELS/EFTEM, Wien, Austria. http://hdl.handle.net/20.500.12708/97300 ( reposiTUm)

Blaha, P., Schwarz, K., Laskowski, R., & Gallauner, T. (2005). The BN/Me(111) interface. Nanomesh Steering-Committee, Nottingham/UK, Austria. http://hdl.handle.net/20.500.12708/96950 ( reposiTUm)

Blaha, P. (2005). Simulations for the BN-nanomesh. Nanomesh Steering-Committee, Nottingham/UK, Austria. http://hdl.handle.net/20.500.12708/96951 ( reposiTUm)

Blaha, P. (2005). “k-point summation, electron temperature and more ...” DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA, Austria. http://hdl.handle.net/20.500.12708/96872 ( reposiTUm)

Blaha, P. (2005). Spin-orbit coupling, magnetism and strongly correlated electrons. DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA, Austria. http://hdl.handle.net/20.500.12708/96873 ( reposiTUm)

Blaha, P. (2005). Introduction to the WIEN2k code. DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA, Austria. http://hdl.handle.net/20.500.12708/96871 ( reposiTUm)

Blaha, P. (2005). WIEN2k calculations for solids. Symposium: Theoretical and experimental electronic structure in the solid state, Bratislava, Slovakia, Austria. http://hdl.handle.net/20.500.12708/96922 ( reposiTUm)

Blaha, P. (2005). Phase transitions, orbital and charge ordering in 3d and 4d transition metal oxides. 20. Workshop on Novel materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/96653 ( reposiTUm)

Pardo, V., Rivas, J., Baldomir, D., Blaha, P., Iglesias, M., & Schwarz, K. (2005). Magnetic Clusters in the series SrₓBa₁₋ₓCoO₃ described using WIEN2k. 20. Workshop on Novel materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/96654 ( reposiTUm)

Blaha, P. (2005). Insight into the electronic structure of solids from DFT (WIEN2k) calculations. Universität Rennes, Inst. Chemie, Rennes, Frankreich, Austria. http://hdl.handle.net/20.500.12708/96802 ( reposiTUm)

Blaha, P. (2005). Insight into the electronic structure of solids. Universität Nantes, Institut des Matériaux Jean Rouxel, Nantes, Frankreich, Austria. http://hdl.handle.net/20.500.12708/96803 ( reposiTUm)

Blaha, P. (2005). Electronic Structure and Spectroscopy from DFT (WIEN2k) calculations. EDGE 2005, Grundlsee, Austria, Austria. http://hdl.handle.net/20.500.12708/96807 ( reposiTUm)

Blaha, P. (2005). An overview of the WIEN2k package. 11th WIEN2k Workshop: Wien2005, Kyoto, Japan, Austria. http://hdl.handle.net/20.500.12708/96809 ( reposiTUm)

Blaha, P. (2005). Frustration, magnetic and orbital ordering in TM-oxides. 2#^{nd} International Symposium: New materials with high spin-polarization, Burg Rothenfles/Main, Germany, Austria. http://hdl.handle.net/20.500.12708/96728 ( reposiTUm)

Pardo, V., Blaha, P., Schwarz, K., & Baldomir, D. (2005). Possible non-collinear configurations in BaCoO₃. SCES 05 (Strongly correlated electron systems), Wien, Austria. http://hdl.handle.net/20.500.12708/96848 ( reposiTUm)

Blaha, P. (2005). Physical and structural parameters from DFT calculations. Danish Chemical Society - Winter Meeting, Aarhus, Dk, Austria. http://hdl.handle.net/20.500.12708/96577 ( reposiTUm)

Blaha, P. (2004). Electronic structure, atomic forces and structural relaxations by WIEN2k. Workshop on ab initio phonon calculations, Cracow, Pl, Austria. http://hdl.handle.net/20.500.12708/96518 ( reposiTUm)

Blaha, P. (2004). Planning of the new Aurora-cluster. 10th Aurora plenary meeting, Pöllauberg, Stmk, Austria. http://hdl.handle.net/20.500.12708/96512 ( reposiTUm)

Blaha, P. (2004). Phonons and Phasetransitions. TMR-workshop on FLAPW development, Juelich, BRD, Austria. http://hdl.handle.net/20.500.12708/96519 ( reposiTUm)

Blaha, P. (2004). WIEN2k and the APW+lo method. International School on Synchrotron Radiation 2004, Beijing, China, Austria. http://hdl.handle.net/20.500.12708/96471 ( reposiTUm)

Pardo, V., Blaha, P., Iglesias, M., Baldomir, D., Schwarz, K., Pereiro, M., Botana, J., & Arias, J. E. (2004). Ab initio study of magnetic and orbital ordering in BaCoO₃. JEMS’04 (Joint European Magnetism Symposium), Dresden, Germany, Austria. http://hdl.handle.net/20.500.12708/96486 ( reposiTUm)

Iglesias, M., Rodriguez, A. M., Blaha, P., Baldomir, D., Pereiro, M., Botana, J., Arias, J. E., & Schwarz, K. (2004). Ab initio electronic structure of rare earth orthoferrites. JEMS’04 (Joint European Magnetism Symposium), Dresden, Germany, Austria. http://hdl.handle.net/20.500.12708/96487 ( reposiTUm)

Strocov, V. N., Claessen, R., & Blaha, P. (2004). Photoemission final states in Bi2212: Diffraction effects in the shadow Fermi surface. 16th Int. Vacuum Congress, Venice, Italy, Austria. http://hdl.handle.net/20.500.12708/96485 ( reposiTUm)

Blaha, P. (2004). An overview of WIEN2k. Wien2k workshop: WIEN2004, PennState University, State Collage, USA, Austria. http://hdl.handle.net/20.500.12708/96483 ( reposiTUm)

Blaha, P. (2004). Unxepected structure and chemical bonding in Pyrochlore Y₂Nb₂O₇. GRC Conference: Electron Distribution and Chemical Bonding, Mount Holyoke College, MA, USA, Austria. http://hdl.handle.net/20.500.12708/96481 ( reposiTUm)

Pardo, V., Blaha, P., Schwarz, K., Iglesias, M., Baldomir, D., & Arias, J. E. (2004). Magnetic structure and orbital ordering in BaCoO₃ using WIEN2k. 19. Workshop on Novel Materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/96249 ( reposiTUm)

Schweifer, J., Schwarz, K., & Blaha, P. (2004). W2Grid, a grid computing infrastructure for WIEN2k. 19. Workshop on Novel Materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/96250 ( reposiTUm)

Davaasambuu, J., Kochin, V., Pucher, A., Gorfman, S., Tsirelson, V., Blaha, P., & Pietsch, U. (2003). The Atomistic Origin of the Inverse Piezoelectric Effect in a-SiO₂ and a-GaPO4#_{}. Sagamore XIV, Broome, Australien, Austria. http://hdl.handle.net/20.500.12708/96057 ( reposiTUm)

Blaha, P. (2003). The full-potential LAPW and APW methods. Application of Density-Functional Theory in Condensed-Matter Physics, Surface Physics,Chemistry, Engineering, and Biology, Berlin, Deutschland, Austria. http://hdl.handle.net/20.500.12708/96056 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Parlinski, K., Schwarz, K., Aroyo, M., Elcoro, L., & Izaola, Z. (2003). Competing instabilities in ferroelectric Aurivillius compounds. European meeting on Ferroelectricity, EMF 2003, Cambridge, UK, Austria. http://hdl.handle.net/20.500.12708/96072 ( reposiTUm)

Blaha, P. (2003). Strongly correlated solids. 10th Int.Conf. on Density Functional Theory in Chemistry and Physics, Brussels, Belgium, Austria. http://hdl.handle.net/20.500.12708/96071 ( reposiTUm)

Blaha, P. (2003). Overview of the APW+lo method as embodied in WIEN2k. March Meeting 2003: Tutorial, Austin, TX, USA, Austria. http://hdl.handle.net/20.500.12708/95963 ( reposiTUm)

Davaasambuu, J., Kochin, V., Pucher, A., Gorfman, S., Tsirelson, V., Blaha, P., & Pietsch, U. (2003). The atomistic origin of the inverse piezoelectric effect in alpha-SiO2 and GaPO4. ECDM-III, Sandbjerg Estate, Denmark, Austria. http://hdl.handle.net/20.500.12708/96030 ( reposiTUm)

Strocov, V. N., Claessen, R., & Blaha, P. (2003). Unoccupied band structure of Bi2212 by very low energy electron diffraction: Origin of the final state effects in photoemission. Spring meeting of the German Physical Society, Dresden, Germany, Austria. http://hdl.handle.net/20.500.12708/96031 ( reposiTUm)

Laskowski, R., Blaha, P., & Schwarz, K. (2003). Non-collinear magnetism. 9th WIEN workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/96037 ( reposiTUm)

Blaha, P. (2003). Theoretical charge density studies in condensed systems. ECDM-III, Sandbjerg Estate, Denmark, Austria. http://hdl.handle.net/20.500.12708/96029 ( reposiTUm)

Blaha, P. (2003). An overview of the WIEN2k package. 9th WIEN workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/96033 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Aroyo, M., Schwarz, K., & Parlinski, K. (2003). The mechanism of ferroelectricity in Aurivillius materials. 9th WIEN workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/96035 ( reposiTUm)

Schwarz, K., Blaha, P., Laskowski, R., & Madsen, G. (2003). Overview of WIEN2k. TMR-workshop on FLAPW development, Juelich, BRD, Austria. http://hdl.handle.net/20.500.12708/95839 ( reposiTUm)

Blaha, P. (2002). Electronic structure calculations and a comparison with experiment: success and failure. 3rd Rigi Workshop: Crystal Physics: Measuring, calculating and predicting physical properties of crystals, Hotel Rigi Kulm, Rigi, Switzerland, Austria. http://hdl.handle.net/20.500.12708/95697 ( reposiTUm)

Blaha, P. (2002). Electronic structure calculations and Mössbauer parameters - Recent advances. 5th Seeheim Workshop on Mössbauer Spectroscopy, Lufthansa Training Center Seeheim, Germany, Austria. http://hdl.handle.net/20.500.12708/95698 ( reposiTUm)

Blaha, P. (2002). Charge distribution and EFGs in Cuprates using the LDA+U method. ESCM2002: Electronic Structure and Computational Magnetism, Washington DC, USA, Austria. http://hdl.handle.net/20.500.12708/95700 ( reposiTUm)

Blaha, P. (2002). Introduction to WIEN2k. Workshop on Computational Condensed Matter Physics, Isfahan, Iran, Austria. http://hdl.handle.net/20.500.12708/95699 ( reposiTUm)

Madsen, G., Schwarz, K., Blaha, P., & Singh, D. J. (2002). Magnetic inclusion compounds: The alkali-electro sodalites and rare-earth containing chlathrates. ESCM2002: Electronic Structure and Computational Magnetism, Washington DC, USA, Austria. http://hdl.handle.net/20.500.12708/95701 ( reposiTUm)

Blaha, P. (2002). An overview of the new WIEN2k package. WIEN2002: WIEN2k Workshop @ Penn State, PennState University, State College, USA, Austria. http://hdl.handle.net/20.500.12708/95703 ( reposiTUm)

Blaha, P. (2002). Berechnung elektronischer Eigenschaften. Seminar Universität Saarbrücken, Saarbrücken, Germany, Austria. http://hdl.handle.net/20.500.12708/95707 ( reposiTUm)

Berichte

Blaha, P. (2012). Katalyse mittels Gold Nono-Partikeln auf dem Rh-BN Nanomesh. http://hdl.handle.net/20.500.12708/37404 ( reposiTUm)

Blaha, P., & Schwarz, K. (2009). Abschlussbericht AGRID-2 (No. 2). http://hdl.handle.net/20.500.12708/35580 ( reposiTUm)

Blaha, P., & Schwarz, K. (2009). Materialsimulationen auf atomarer Skala (No. 3). http://hdl.handle.net/20.500.12708/35581 ( reposiTUm)

Osterwalder, J., & Blaha, P. (2008). Nanomesh: Periodic actvity report. http://hdl.handle.net/20.500.12708/35106 ( reposiTUm)

Osterwalder, J., & Blaha, P. (2008). Nanomesh: Final Report. http://hdl.handle.net/20.500.12708/35107 ( reposiTUm)

Blaha, P., & Schwarz, K. (2008). Austrain Grid Bericht 2008-1. http://hdl.handle.net/20.500.12708/32785 ( reposiTUm)

Mohn, P., Hafner, J., Dellago, C., Kresse, G., Kahl, G., Podloucky, R., Redinger, J., Blaha, P., Held, K., & Kozeschnik, E. (2008). Center for Computational Materials Science: Progress report 2005-2008. http://hdl.handle.net/20.500.12708/35066 ( reposiTUm)

Schweifer, J., Tran, F., Blaha, P., & Schwarz, K. (2008). Report on the optimization of W2GRID (No. 1). http://hdl.handle.net/20.500.12708/34999 ( reposiTUm)

Schweifer, J., Blaha, P., & Schwarz, K. (2007). Rechenumgebung für materialwissenschaftliche Anwendungen. http://hdl.handle.net/20.500.12708/32632 ( reposiTUm)

Blaha, P. (2006). Nanomesh - Midterm report. http://hdl.handle.net/20.500.12708/32546 ( reposiTUm)

Blaha, P. (2006). EU-Projekt Nanomesh: Jahresbericht 2006. http://hdl.handle.net/20.500.12708/32532 ( reposiTUm)

Koch, O., Blaha, P., & Schwarz, K. (2006). Davidson-Like Iterative Methods for Generalized Eigenproblems Occurring in Self-Consistent Field Computations of the Electronic Structure (AG-DA7-1-2006_v1). http://hdl.handle.net/20.500.12708/32621 ( reposiTUm)

Schweifer, J., Blaha, P., & Schwarz, K. (2006). Report on grid middleware requirements for WIEN2k (AG-DA7-3-2006_v1). http://hdl.handle.net/20.500.12708/32623 ( reposiTUm)

Schweifer, J., Tran, F., Blaha, P., & Schwarz, K. (2006). Test calculations with WIEN2k on AGrid (AG-DA7-2-2006_v1). http://hdl.handle.net/20.500.12708/32622 ( reposiTUm)

Blaha, P., Schwarz, K., Laskowski, R., & Gallauner, T. (2005). Simulations of the Nanomesh. http://hdl.handle.net/20.500.12708/32437 ( reposiTUm)

Blaha, P., Schwarz, K., Schweifer, J., Laskowski, R., & Olejnik, B. (2005). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32435 ( reposiTUm)

Blaha, P. (2004). Highly correlated systems. http://hdl.handle.net/20.500.12708/32259 ( reposiTUm)

Blaha, P. (2004). Highly correlated systems. http://hdl.handle.net/20.500.12708/32258 ( reposiTUm)

Blaha, P., Schwarz, K., Först, C. J., Schweifer, J., Laskowski, R., & Olejnik, B. (2004). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32305 ( reposiTUm)

Blaha, P. (2003). Highly correlated systems. http://hdl.handle.net/20.500.12708/32257 ( reposiTUm)

Blaha, P., Schwarz, K., Först, C. J., Schweifer, J., Olejnik, B., & Laskowski, R. (2003). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32255 ( reposiTUm)

Blaha, P., Schwarz, K., Kvasnicka, D. F., Madsen, G., & Laskowski, R. (2002). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32254 ( reposiTUm)

Blaha, P. (2002). Highly correlated systems. http://hdl.handle.net/20.500.12708/32256 ( reposiTUm)

Preprints

Fuhrmann, W. T., Sidorenko, A., Hänel, J., Winkler, H., Prokofiev, A., Rodriguez-Rivera, J. A., Blaha, P., Si, Q., & Paschen, S. (2020). Pristine quantum criticality in a Kondo semimetal. Condensed Matter Strongly Correlated Electrons. http://hdl.handle.net/20.500.12708/141235 ( reposiTUm)

Dzsaber, S., Yan, X., Taupin, M., Eguchi, G., Prokofiev, A., Shiroka, T., Blaha, P., Rubel, O., Grefe, S. E., Lai, H.-H., Si, Q., & Paschen, S. (2019). Giant spontaneous Hall effect in a nonmagnetic Weyl-Kondo semimetal (p. 18). arXiv. https://doi.org/10.48550/arXiv.1811.02819 ( reposiTUm)