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Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory

: Lechermann, F.; Körner, W.; Urban, D.F.; Elsässer, C.

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Physical Review. B 100 (2019), No.11, Art. 115125, 9 pp.
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
ISSN: 2469-9950
Deutsche Forschungsgemeinschaft DFG
Journal Article, Electronic Publication
Fraunhofer IWM ()
electronic structure; DFT; sicDMTF; charge-transfer; Mott-Hubbard; condensed scatter; strongly correlated electrons

Late-transition-metal oxides with small charge-transfer energy Δ raise issues for state-of-the-art correlated electronic structure schemes, such as the combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). The accentuated role of the oxygen valence orbitals in these compounds asks for an enhanced description of ligand-based correlations. Utilizing the rocksaltlike NiO as an example, we present an advancement of charge self-consistent DFT + DMFT by including self-interaction correction (SIC) applied to oxygen. This introduces explicit on-site O correlations as well as an improved treatment of intersite p−d correlations. Due to the efficient SIC incorporation in a pseudopotential form, the DFT + sicDMFT framework is an advanced but still versatile method to address the interplay of charge-transfer and Mott-Hubbard physics. We revisit the spectral features of stoichiometric NiO and reveal the qualitative sufficiency of local DMFT self-energies in describing spectral peak structures usually associated with explicit nonlocal processes. For LixNi1−xO, prominent in-gap states are verified by the present theoretical paper.