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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Doumont, Jan ; Tran, Fabien ; Blaha, Peter | Implementation of self-consistent MGGA functionals in augmented plane wave based methods | Artikel Article  | 2022 |
| 2 | | Belbase, Kamal ; Tröster, Andreas ; Blaha, Peter | Stress tensor in the linearized augmented plane wave method | Artikel Article | 2021 |
| 3 | | Patra, Abhilash ; Jana, Subrata ; Samal, Prasanjit ; Tran, Fabien ; Kalantari, Leila ; Doumont, Jan ; Blaha, Peter | Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals | Artikel Article | 2021 |
| 4 | | Tran, 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 functionals | Artikel Article | 2021 |
| 5 | | Tröster, Andreas ; Schranz, Wilfried ; Ehsan, Sohaib ; Belbase, Kamal ; Blaha, Peter | Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF₃ | Artikel Article | 2020 |
| 6 | | Borlido, Pedro ; Doumont, Jan ; Tran, Fabien ; Marques, Miguel A. L. ; Botti, Silvana | Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids | Artikel Article | 2020 |
| 7 | | Jakub, 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 Interface | Artikel Article | 8-Feb-2019 |
| 8 | | Bagheri, Mahdiyar ; Blaha, Peter | DFT calculations of energy dependent XPS valence band spectra | Artikel Article | 2019 |
| 9 | | Felgitsch, 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 Plants | Artikel Article | 2019 |
| 10 | | Tran, 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 directions | Artikel Article | 2019 |
| 11 | | Tran, 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 energy | Artikel Article | 2019 |
| 12 | | Doumont, Jan ; Tran, Fabien ; Blaha, Peter | Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides | Artikel Article | 2019 |
| 13 | | Doumont, Jan ; Tran, F ; Blaha, Peter | Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides | Präsentation Presentation | 2019 |
| 14 | | Kraushofer, 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 deposition | Präsentation Presentation | 2019 |
| 15 | | Belbase, Kamal ; Tröster, Andreas ; Blaha, Peter | Implementation of stress tensor in LAPW method with emphasis on WIEN2k | Präsentation Presentation | 2019 |
| 16 | | Bichler, Magdalena | The (012) surfaces of hematite and their interactions with water - a DFT study | Präsentation Presentation | 2018 |
| 17 | | Kraushofer, 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) surface | Präsentation Presentation | 2018 |
| 18 | | Bichler, Magdalena | The (012) Surface of Hematite and their Interactions with Water | Präsentation Presentation | 2018 |
| 19 | | Bichler, Magdalena ; Kraushofer, Florian ; Zdenek, Jakub ; Parkinson, Gareth S. ; Blaha, Peter | The (O12) surfaces of hematite and their interactions with water - a DFT study | Präsentation Presentation | 2018 |
| 20 | | Doumont, Jan | Limitations of the LDA-1/2Technique for Calculating Band Gaps in DFT | Präsentation Presentation | 2018 |
