Publications
2023
Baumann, A. F.; Mutter, D.; Urban, D.; Elsässer, C., Design von zero-strain Kathodenmaterialien des Colquiriit-Typs LixCa(M,M‘)F6 – Design of zero-strain cathode materials of the LixCa(M,M')F6 colquiriite type, Report 2022 FMF Freiburger Materialforschungszentrum; Meisen S. (Hrsg.); Uni Freiburg, Freiburg (2023) 26-31 Link
Baumann, A. F.; Mutter, D.; Urban, D.; Elsässer, C., First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation, Physical Review B 108/16 (2023) Art. 165140, 13 pp. Link
Bayani, A.; Gebhardt, J.; Elsässer, C., Electronic bulk and surface properties of titanium dioxide studied by DFT-1/2, Langmuir 39/42 (2023) 14922-14934 Link
Gebhardt, J.; Gassmann, A.; Wei, W.; Weidenkaff, A.; Elsässer, C., Screening for sustainable and lead-free perovskite halide absorbers – A database collecting insight from electronic-structure calculations, Materials & Design 234/7 (2023) Art. 112374, 8 pp. Link
Gebhardt, J.; Elsässer, C., DFT with corrections for an efficient and accurate description of strong electron correlations in NiO, Journal of Physics: Condensed Matter 35/20 (2023) Art. 205901, 10 pp. Link
Haas, B.; Boland, T.M.; Elsässer, C.; Singh, A.K.; March, K.; Barthel, J.; Koch, C.T.; Rez, P., Atomic resolution mapping of localized phonon modes in silicon grain boundaries, Microscopy and Microanalysis 29/1 (2023) 618-619 Link
Haas, B.; Boland, T.M.; Elsässer, C.; Singh, A. K.; March, K.; Barthel, J.; Koch C.T; Rez. P., Atomic-resolution mapping of localized phonon modes at grain boundaries, NANO Letters 23/13 (2023) 5975-5980 Link
Mutter, D.; Tao, C.; Urban, D.F.; Elsässer, C., Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics, Advanced Engineering Materials 25/18 (2023) Art. 2201847, 8 pp. Link
Pfalzgraf, D.; Urban, D.; Elsässer, C., Untersuchung von Diffusion und Drift von Atomen in Festkörpern mithilfe einer Mastergleichungsmethode – Study of diffusion and drift of atoms in solids using a master equation approach, Report 2022 FMF Freiburger Materialforschungszentrum; Meisen S. (Hrsg.); Uni Freiburg, Freiburg (2023) 100-102 Link
Urban, D.F.; Körner, W.; Elsässer, C., Stability and magnetic properties of grain boundaries in the inverse Heusler phase Fe2CoGa and in bcc Fe, Physical Review B 108/2 (2023) Art. 024415, 12 pp. Link
Urban, D.F.; Sell, P.; Elsässer, C., Atomic migration and ordering of binary ferromagnetic intermetallic L10 phases and influences of alloying elements and electric fields, Advanced Energy Materials 25/18 (2023) Art. 2201864, 10 pp. Link