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
Active Aktiv
 

OrgUnit's Publications


Results 1-20 of 44 (Search time: 0.002 seconds).

PreviewAuthors / EditorsTitleTypeIssue 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 ; Tran, F ; 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
5Borlido, Pedro ; Doumont, Jan ; Tran, F ; Marquez, Miguel A. L ; Botti, Silvana Validation of Pseudopotential Calculations for the Electronic Band Gap of SolidsArtikel Article 2020
6Tröster, Andreas ; Schranz, Wilfried ; Ehsan, Sohaib ; Belbase, Kamal ; Blaha, Peter Symmetry-Adapted Finite Strain Landau Theory Applied to KMnF₃Artikel Article 2020
7Kraushofer, 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
8Belbase, Kamal ; Tröster, Andreas ; Blaha, Peter Implementation of stress tensor in LAPW method with emphasis on WIEN2kPräsentation Presentation2019
9Doumont, Jan ; Tran, F ; Blaha, Peter Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxidesPräsentation Presentation2019
10Tran, 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
11Bagheri, Mahdiyar ; Blaha, Peter DFT calculations of energy dependent XPS valence band spectraArtikel Article 2019
12Felgitsch, 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
13Doumont, Jan ; Tran, Fabien ; Blaha, Peter Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxidesArtikel Article 2019
14Zdenek, Jakub ; Kraushofer, Florian ; Bichler, Magdalena ; Balajka, Jan ; Hulva, Jan ; Pavelec, Jiri ; Sokolovic, Igor ; Müllner, Matthias ; Setvin, Martin ; Schmid, Michael ; Diebold, Ulrike ; Blaha, Peter ; Parkinson, Gareth S. Partially Dissociated Water Dimers at the Water−Hematite InterfaceArtikel Article 2019
15Tran, 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
16Bichler, Magdalena The (012) surfaces of hematite and their interactions with water - a DFT studyPräsentation Presentation2018
17Kraushofer, 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
18Bichler, Magdalena The (012) Surface of Hematite and their Interactions with WaterPräsentation Presentation2018
19Bichler, Magdalena ; Kraushofer, Florian ; Zdenek, Jakub ; Parkinson, Gareth S. ; Blaha, Peter The (O12) surfaces of hematite and their interactions with water - a DFT studyPräsentation Presentation2018
20Doumont, Jan ; Tran, F Recent developments in semilocal functionals for solidsPräsentation Presentation2018