Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 8: Materials for the Storage and Conversion of Energy II
MM 8.3: Talk
Monday, March 9, 2026, 16:15–16:30, SCH/A216
Electronic structure of perovskite oxides calculated with dynamical mean field theory — •Daniel Mutter1, Jannis Ehrlich1, Frank Lechermann2, Daniel F. Urban1, and Christian Elsässer1 — 1Fraunhofer IWM, Freiburg — 2Institut für Theoretische Physik III, Ruhr-Universität Bochum
Perovskite oxide materials containing first-row transition-metal (TM) elements are regarded as promising alternatives to platinum-based electrodes for high-temperature solid-oxide fuel and electrolyser cells. This is due to the strong electronic correlation effects of the localized 3d electrons of the TM, which directly influence the mechanism and activity of the oxygen reduction reaction. We analyze the electronic structure of perovskite oxides by means of a combined approach of density functional theory and the dynamical mean field theory (DFT+DMFT) to account for the correlation of the electrons in the TM-3d orbitals. We exemplarily demonstrate the influences of static versus dynamic correlation. In addition, we consider correction methods to treat the correlation in the O-2p orbitals, namely the self-interaction correction (SIC) or the DFT-1/2 method. A systematic study of different A- and B-site occupations of the ABO3 perovskite phases will be presented.
Keywords: density functional theory; dynamical mean field theory; perovskite oxides; electronic structure; electron correlation