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| | Preview | Author(s) | Title | Type | Issue Date |
| 1 | | Tran, Fabien ; Ehsan, Sohaib ; Blaha, Peter | Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement | Artikel Article  | 2018 |
| 2 | | Liu, Peitao ; He, Jiangang ; Kim, Bongjae ; Khmelevskyi, Sergii ; Toschi, Alessandro ; Kresse, Georg ; Franchini, Cesare | Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO₃ and NaOsO₃ | Artikel Article | Apr-2020 |
| 3 | | Lopez-Cazalilla, Alvaro ; Cupak, Christian ; Fellinger, Martina ; Granberg, Fredric ; Szabo, Paul S. ; Mutzke, Andreas ; Nordlund, Kai ; Aumayr, Friedrich ; González-Arrabal, Raquel | Comparative study regarding the sputtering yield of nanocolumnar tungsten surfaces under Ar+ irradiation | Article Artikel | 2022 |
| 4 | | Worm, Paul ; Si, Liang ; Kitatani, Motoharu ; Arita, Ryotaro ; Tomczak, Jan M. ; Held, Karsten | Correlations tune the electronic structure of pentalayer nickelates into the superconducting regime | Article Artikel | 6-Sep-2022 |
| 5 | | Domínguez, C. ; Fowlie, Jennifer ; Georgescu, Alexandru Bogdan ; Mundet, Bernat ; Jaouen, N. ; Viret, Michel ; Suter, Andreas ; Millis, Andy J. ; Salman, Z. ; Prokscha, T. ; Gibert, M. ; Triscone, Jean-Marc | Coupling of magnetic phases at nickelate interfaces | Article Artikel | Jun-2023 |
| 6 | | Ulreich, Manuel ; Boatner, Lynn A. ; Sokolović, Igor ; Reticcioli, Michele ; Stoeger, Berthold ; Poelzleitner, Flora ; Franchini, Cesare ; Schmid, Michael ; Diebold, Ulrike ; Setvin, Martin | Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy | Artikel Article | 2019 |
| 7 | | Tran, Fabien ; Blaha, Peter | Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density | Artikel Article | 2018 |
| 8 | | Ehsan, Sohaib ; Tröster, Andreas ; Tran, Fabien ; Blaha, Peter | DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF₃ | Artikel Article | 2018 |
| 9 | | Kundu, Ashis ; Otte, Fabian Marius ; Carrete, Jesús ; Erhart, Paul ; Li, Wu ; Mingo, Natalio ; Madsen, Georg K. H. | Effect of local chemistry and structure on thermal transport in doped GaAs | Artikel Article | Sep-2019 |
| 10 | | Creutzburg, S. ; Mergl, M. ; Hübner, R. ; Jirka, I. ; Erb, D. ; Heller, R. ; Niggas, A. ; Grande, P. L. ; Aumayr, F. ; Wilhelm, R. A. ; Kalbac, M. ; Facsko, S. | Fluorination of graphene leads to susceptibility for nanopore formation by highly charged ion impact | Artikel Article | 2021 |
| 11 | | Franceschi, Giada ; Wagner, Margareta ; Hofinger, Jakob ; Krajňák, Tomáš ; Schmid, Michael ; Diebold, Ulrike ; Riva, Michele | Growth of In₂O₃(111) thin films with optimized surfaces | Artikel Article | 10-Oct-2019 |
| 12 | | van Roekeghem, Ambroise ; Carrete, Jesús ; Curtarolo, Stefano ; Mingo, Natalio | High-throughput study of the static dielectri constant at high temperatures in oxide and fluoride cubic perovskites | Artikel Article | 2020 |
| 13 | | Wais, M. ; Held, K. ; Battiato, M. | Importance of Schottky barriers for wide-bandgap thermoelectric devices | Artikel Article | 2018 |
| 14 | | Sokolović, Igor ; Schmid, Michael ; Diebold, Ulrike ; Setvin, Martin | Incipient ferroelectricity: A route towards bulk-terminated SrTiO₃ | Artikel Article | Mar-2019 |
| 15 |  | Ti, Zhuoyang ; Carrete, Jesús ; Li, Jingyu ; Zhang, Yongsheng ; Madsen, Georg K. H. | Influence of point defects on thermal conductivity in TiFeₓNi₁₋ₓSb alloys | Article Artikel   | Nov-2025 |
| 16 | | Riss, Alexander ; Lasisch, E. ; Podbelsek, S. ; Schäfer, Katharina ; Parzer, Michael ; Garmroudi, Fabian ; Eisenmenger-Sittner, Christoph ; Mori, T. ; Bauer, Ernst | Iterative composition optimization in Fe₂VA1–based thin-film thermoelectrics using single-target sputtering | Article Artikel | Sep-2024 |
| 17 | | Riss, Alexander ; Garmroudi, Fabian ; Parzer, Michael ; Eisenmenger-Sittner, Christoph ; Pustogow, Andrej ; Mori, T. ; Bauer, Ernst | Material-efficient preparation and thermoelectric properties of metallic NiₓAu₁₋ₓ films with large power factor | Article Artikel | Sep-2024 |
| 18 | | Unglert, Nico ; Carrete, Jesús ; Pártay, Livia B. ; Madsen, Georg K.H. | Neural-network force field backed nested sampling: Study of the silicon 𝑝-𝑇 phase diagram | Article Artikel | 20-Dec-2023 |
| 19 | | Tran, Fabien ; Kalantari, Leila ; Traoré, Boubacar ; Rocquefelte, Xavier ; Blaha, Peter | Nonlocal van der Waals functionals for solids: Choosing an appropriate one | Artikel Article | 2019 |
| 20 |  | Wilhelmer, Christoph ; Turiansky, Mark E. ; Waldhör, Dominic ; Cvitkovich, Lukas ; Van de Walle, Chris G. ; Grasser, Tibor | Optical properties of vacancies in aluminum oxide (α−Al₃O₃) from first principles | Article Artikel | Sep-2025 |
