First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel von Di Stefano, Davide, Mrovec, Matous, Elsässer, Christian

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Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes von Kozinsky, Boris, Akhade, Sneha A, Hirel, Pierre, Hashibon, Adham, Elsässer, Christian, Mehta, Prateek, Logeat, Alan, Eisele, Ulrich

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Ab initio screening methodology applied to the search for new permanent magnetic materials von Drebov, Nedko, Martinez-Limia, Alberto, Kunz, Lothar, Gola, Adrien, Shigematsu, Takashi, Eckl, Thomas, Gumbsch, Peter, Elsässer, Christian

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Multiferroic Vacancies at Ferroelectric PbTiO3 Surfaces von Shimada, Takahiro, Wang, Jie, Araki, Yasumitsu, Mrovec, Matous, Elsasser, Christian, Kitamura, Takayuki

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Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O von Körner, Wolfgang, Urban, Daniel F., Elsässer, Christian

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Influence of dislocation strain fields on the diffusion of interstitial iron impurities in silicon von Ziebarth, Benedikt, Mrovec, Matous, Elsässer, Christian, Gumbsch, Peter

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Rare Decays von Elsasser, Christian

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Alignment of ferroelectric polarization and defect complexes in copper-doped potassium niobate von Korbel, Sabine, Elsasser, Christian

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Structure at abrupt copper–alumina interfaces: An ab initio study von Hashibon, Adham, Elsässer, Christian, Rühle, Manfred

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Electronic Bulk and Surface Properties of Titanium Dioxide Studied by DFT-1/2 von Bayani, Amirhossein, Gebhardt, Julian, Elsässer, Christian

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Lithium Ion Conduction in LiTi2(PO4)3 and Related Compounds Based on the NASICON Structure: A First-Principles Study von Lang, Britta, Ziebarth, Benedikt, Elsässer, Christian

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Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals von Körner, Wolfgang, Urban, Daniel F., Ramo, David Muñoz, Bristowe, Paul D., Elsässer, Christian

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Efficient Modeling Workflow for Accurate Electronic Structures of Hybrid Perovskites von Gebhardt, Julian, Wei, Wei, Elsässer, Christian

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First-principles density functional theory study of phase transformations in NbCr2 and TaCr2 von VEDMEDENKO, Olena, RÖSCH, Frohmut, EISÄSSER, Christian

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Interstitial impurities at grain boundaries in metals: insight from atomistic calculations von Janisch, Rebecca, Elsässer, Christian

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Manipulation of matter by electric and magnetic fields: Toward novel synthesis and processing routes of inorganic materials von Guillon, Olivier, Elsässer, Christian, Gutfleisch, Oliver, Janek, Jürgen, Korte-Kerzel, Sandra, Raabe, Dierk, Volkert, Cynthia A.

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Codoping and Grain-Boundary Cosegregation of Substitutional Cations in α-Al2O3: A Density-Functional-Theory Study von Elsasser, C, Elsasser, T

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Corrigendum to “Screening for sustainable and lead-free perovskite halide absorbers – A database collecting insight from electronic-structure calculations” [Mater. & Des. 234 (2023... von Gebhardt, Julian, Gassmann, Andrea, Wei, Wei, Weidenkaff, Anke, Elsässer, Christian

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Interstitial iron impurities at grain boundaries in silicon: A first-principles study von Ziebarth, Benedikt, Mrovec, Matous, Elsässer, Christian, Gumbsch, Peter

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Atomic-Resolution Mapping of Localized Phonon Modes at Grain Boundaries von Haas, Benedikt, Boland, Tara M., Elsässer, Christian, Singh, Arunima K., March, Katia, Barthel, Juri, Koch, Christoph T., Rez, Peter

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