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

Article

关键词: X-RAY PHOTOEMISSION;    ELECTRONIC-STRUCTURE;    OPTICAL-PROPERTIES;    TRANSITION;    NIO;    SPECTROSCOPY;    ABSORPTION;   

DOI  :  10.1103/PhysRevB.100.115125

来源: SCIE

【 摘 要 】

Late-transition-metal oxides with small charge-transfer energy A 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.

【 授权许可】

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