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Late transition-metal oxides with small charge-transfer energy $\Delta$ raiseissues for state-of-the-art correlated electronic structure schemes such as thecombination of density functional theory (DFT) with dynamical mean-field theory(DMFT). The accentuated role of the oxygen valence orbitals in these compoundsasks for an enhanced description of ligand-based correlations. Utilizing therocksalt-like NiO as an example, we present an advancement of chargeself-consistent DFT+DMFT by including self-interaction correction (SIC) appliedto oxygen. This introduces explicit onsite O correlations as well as animproved treatment of intersite $p-d$ correlations. Due to the efficient SICincorporation in a pseudopotential form, the DFT+sicDMFT framework is anadvanced but still versatile method to address the interplay of charge-transferand Mott-Hubbard physics. We revisit the spectral features of stoichiometricNiO and reveal the qualitative sufficiency of local DMFT self-energies indescribing spectral peak structures usually associated with explicit nonlocalprocesses. For Li$_x$Ni$_{1-x}$O, prominent in-gap states are verified by thepresent theoretical study.

physical review. b./physical review. b

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