Forschungsgruppe Computational Materials Science - Home of WIEN2k

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Organization Name (de) Name der Organisation (de)
E165-03-2 - Forschungsgruppe Computational Materials Science - Home of WIEN2k
 
Code Kennzahl
E165-03-2
 
Type of Organization Organisationstyp
Research Group
Parent OrgUnit Übergeordnete Organisation
 
 

OrgUnit's Publications


Results 1-44 of 44 (Search time: 0.004 seconds).

PreviewAuthor(s)TitleTypeIssue Date
1Doumont, Jan ; Tran, Fabien ; Blaha, Peter Implementation of self-consistent MGGA functionals in augmented plane wave based methodsArtikel Article 2022
2Belbase, Kamal ; Tröster, Andreas ; Blaha, Peter Stress tensor in the linearized augmented plane wave methodArtikel Article 2021
3Patra, Abhilash ; Jana, Subrata ; Samal, Prasanjit ; Tran, Fabien ; Kalantari, Leila ; Doumont, Jan ; Blaha, Peter Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density FunctionalsArtikel Article 2021
4Tran, Fabien ; Doumont, Jan ; Kalantari, Leila ; Blaha, Peter ; Rauch, Thomas ; Borlido, Pedro ; Botti, Silvana ; Marques, Miguel A. L. ; Patra, Abhilash ; Jana, Subrata ; Samal, Prasanjit Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionalsArtikel Article 2021
5Tröster, Andreas ; Schranz, Wilfried ; Ehsan, Sohaib ; Belbase, Kamal ; Blaha, Peter Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF₃Artikel Article 2020
6Borlido, Pedro ; Doumont, Jan ; Tran, Fabien ; Marques, Miguel A. L. ; Botti, Silvana Validation of Pseudopotential Calculations for the Electronic Band Gap of SolidsArtikel Article 2020
7Jakub, Zdenek ; Kraushofer, Florian ; Bichler, Magdalena ; Balajka, Jan ; Hulva, Jan ; Pavelec, Jiri ; Sokolovic, Igor ; Müllner, Matthias ; Setvin, Martin ; Schmid, Michael ; Diebold, Ulrike ; Blaha, Peter ; Parkinson, Gareth Partially Dissociated Water Dimers at the Water−Hematite InterfaceArtikel Article 8-Feb-2019
8Kraushofer, Florian ; Franceschi, Giada ; Zdenek, Jakub ; Bichler, Magdalena ; Riva, Michele ; Schmid, Michael ; Diebold, Ulrike ; Blaha, Peter ; Parkinson, Gareth S. Surface structure of Ti-doped Hematite α-Fe2O3 films grown by pulsed laser depositionPräsentation Presentation2019
9Belbase, Kamal ; Tröster, Andreas ; Blaha, Peter Implementation of stress tensor in LAPW method with emphasis on WIEN2kPräsentation Presentation2019
10Doumont, Jan ; Tran, F ; Blaha, Peter Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxidesPräsentation Presentation2019
11Tran, Fabien ; Doumont, Jan ; Kalantari, Leila ; Huran, Ahmad W. ; Marques, Miguel A. L. ; Blaha, Peter Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directionsArtikel Article 2019
12Doumont, Jan ; Tran, Fabien ; Blaha, Peter Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxidesArtikel Article 2019
13Tran, Fabien ; Doumont, Jan ; Blaha, Peter ; Marques, Miguel A. L. ; Botti, Silvana ; Bartók, Albert P. On the calculation of the bandgap of periodic solids with MGGA functionals using the total energyArtikel Article 2019
14Bagheri, Mahdiyar ; Blaha, Peter DFT calculations of energy dependent XPS valence band spectraArtikel Article 2019
15Felgitsch, Laura ; Bichler, Magdalena ; Burkart, Julia ; Fiala, Bianca ; Häusler, Thomas ; Hitzenberger, Regina ; Grothe, Hinrich Heterogeneous Freezing of Liquid Suspensions Including Juices and Extracts from Berries and Leaves from Perennial PlantsArtikel Article 2019
16Bichler, Magdalena The (012) surfaces of hematite and their interactions with water - a DFT studyPräsentation Presentation2018
17Doumont, Jan Limitations of the LDA-1/2Technique for Calculating Band Gaps in DFTPräsentation Presentation2018
18Bichler, Magdalena The (012) Surface of Hematite and their Interactions with WaterPräsentation Presentation2018
19Bichler, Magdalena ; Blaha, Peter The (012) Surfaces of Hematite - a DFT StudyPräsentation Presentation2018
20Kraushofer, Florian ; Jakub, Zdenek ; Bichler, Magdalena ; Hulva, Jan ; Drmota, Peter ; Weinold, Michael ; Schmid, Michael ; Setvin, Martin ; Diebold, Ulrike ; Blaha, Peter ; Parkinson, Gareth S. Atomic-Scale Structure of the Hematite α-Fe₂O₃(1102) "R-Cut" SurfaceArtikel Article 2018
21Doumont, Jan ; Tran, F Recent developments in semilocal functionals for solidsPräsentation Presentation2018
22Bichler, Magdalena ; Kraushofer, Florian ; Zdenek, Jakub ; Parkinson, Gareth S. ; Blaha, Peter The (O12) surfaces of hematite and their interactions with water - a DFT studyPräsentation Presentation2018
23Kraushofer, Florian ; Zdenek, Jakub ; Bichler, Magdalena ; Hulva, Jan ; Setvin, Martin ; Schmid, Michael ; Diebold, Ulrike ; Blaha, Peter ; Parkinson, Gareth S. Atomic-scale structure of the Hematite α-Fe2O3(1-102) surfacePräsentation Presentation2018
24Bichler, Magdalena ; Blaha, Peter The (012) surface of Hematite and their AFM structurePräsentation Presentation2017
25Tröster, A. ; Ehsan, S. ; Belbase, K. ; Blaha, P. ; Kreisel, J. ; Schranz, W. Finite-strain Landau theory applied to the high-pressure phase transition of lead titanateArtikel Article 2017
26Bagheri, Mahdiyar DFT calculations of energy dependent XPS valence band spectraPräsentation Presentation2017
27Bagheri, Mahdiyar ; Blaha, Peter Energy dependence of XPS Valence band spectoscpopy: DFT calculations in comparisson with hard X-ray photo emission experimentsPräsentation Presentation2017
28Bichler, Magdalena ; Kraushofer, Florian ; Jakub, Zdenek ; Parkinson, Gareth S. ; Blaha, Peter DFT study of the (012) surface of hematitePräsentation Presentation2017
29Belbase, Kamal Calculation of the stress tensor within the ab-initio full potential linenarized augmented plane wave methodPräsentation Presentation2017
30Bagheri, Mahdiyar ; Blaha, Peter DFT calculations of energy dependent XPS valence band spectraPräsentation Presentation2017
31Bichler, Magdalena ; Kraushofer, Florian ; Jakub, Zdenek ; Parkinson, Gareth S. ; Blaha, Peter The (012) surfaces of hematite and their interactions with water - a DFT studyPräsentation Presentation2017
32Tröster, Andreas ; Belbase, Kamal ; Blaha, Peter Implementation of Stress Tensor in the LAPW MethodPräsentation Presentation2017
33Bichler, Magdalena ; Kraushofer, Florian ; Zdenek, Jakub ; Parkinson, Gareth S. ; Blaha, Peter The (012) Surfaces of Hematite - a DFT StudyPräsentation Presentation2017
34Bichler, Magdalena DFT-study of the hematite (012) surfacePräsentation Presentation2016
35Bichler, Magdalena DFT study of the (012) surface of hematitePräsentation Presentation2016
36Bichler, Magdalena ; Blaha, Peter Structure optimization of 2H-MoSe₂ and 1T-MoSe₂Präsentation Presentation2016
37Felgitsch, Laura ; Bichler, Magdalena ; Vogel, André ; Häusler, Thomas ; Grothe, Hinrich Biological particles capable of triggering ice nucleation in the atmosphereKonferenzbeitrag Inproceedings2016
38Felgitsch, Laura ; Bichler, Magdalena ; Grothe, Hinrich Macromolecular Ice Nuclei of Biological Origin and their Possible Atmospheric RelevanceKonferenzbeitrag Inproceedings2016
39Felgitsch, Laura ; Bichler, Magdalena ; Häusler, Thomas ; Weiss, Victor ; Marchetti-Deschmann, Martina ; Allmaier, Günter ; Grothe, Hinrich Macromolecular ice nucleation activity of birch pollenPräsentation Presentation2015
40Felgitsch, Laura ; Bichler, Magdalena ; Häusler, Thomas ; Weiss, Victor ; Marchetti-Deschmann, Martina ; Allmaier, Günter ; Grothe, Hinrich Molecular Ice Nucleation Activity of Birch PollenKonferenzbeitrag Inproceedings2015
41Bichler, Magdalena ; Felgitsch, Laura ; Seidl-Seiboth, Verena ; Grothe, Hinrich Ice Nucleation Triggered by Biological SubstancesKonferenzbeitrag Inproceedings2015
42Felgitsch, Laura ; Bichler, Magdalena ; Häusler, Thomas ; Weiss, Victor ; Marchetti-Deschmann, Martina ; Ofner, Johannes ; Allmaier, Günter ; Grothe, Hinrich Molecular Surface Chemistry on Birch PollenPräsentation Presentation2015
43Bichler, Magdalena ; Felgitsch, Laura ; Seidl-Seiboth, Verena ; Grothe, Hinrich Biological Ice NucleationPräsentation Presentation2015
44Bichler, Magdalena ; Felgitsch, Laura ; Seidl-Seiboth, Verena ; Grothe, Hinrich Biological Ice NucleationPräsentation Presentation2015