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TT: Fachverband Tiefe Temperaturen
TT 7: Correlated Electrons: Electronic Structure Calculations
TT 7.1: Vortrag
Montag, 18. März 2024, 09:30–09:45, H 3025
Influence of the ionic coordination on the electronic structure of NiO and CoO calculated with a DFT+DMFT first principles many-body approach — •Daniel Mutter1, Daniel F. Urban1,2, Frank Lechermann3, and Christian Elsässer1,2 — 1Fraunhofer IWM, 79108 Freiburg — 2Freiburg Materials Research Center (FMF), Universität Freiburg — 3Institut für Theoretische Physik III, Ruhr-Universität Bochum
The electronic structure of first-row transition-metal (TM) oxides is determined by strong electron correlation leading to interesting effects as, e.g., Mott-insulating behavior. Such effects can be related to the high energy excitation features in the spectral functions, which cannot be described by the quasi-particle density of states resulting from density-functional theory (DFT) calculations based on LDA or GGA exchange-correlation functionals. To derive the many-body spectral functions for the two TM oxides NiO and CoO, we applied a combination of DFT and dynamical mean field theory (DFT+DMFT). The influence of the crystal-field coordination of the TM cations by oxygen anions is studied by considering the two compounds in both rock-salt and zincblende structures. In addition to the electron correlation in the TM 3d orbitals, we account for the correlation in the oxygen 2p orbitals by augmenting DFT+DMFT with a self-interaction-correction pseudopotential scheme [1].
[1] F. Lechermann et al., Phys. Rev. B 100 (2019) 115125.
Keywords: Transition metal oxides; Strong electronic correlations; Dynamical mean field theory; Density functional theory; Self-interaction correction