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

Abstract

Late transition-metal oxides with small charge-transfer energy $\Delta$ 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 rocksalt-like 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 onsite 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 Li${}_x$Ni${}_{1-x}$O, prominent in-gap states are verified by the present theoretical study.

arXiv comment8 pages, 6 figures

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• Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
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• Nonclassical dynamics of Néel vector and magnetization accompanied by THz and high-harmonic radiation from ultrafast-light-driven NiO antiferromagnet insulator
• Quasiparticle approach to the transport in infinite-layer nickelates
• Revisiting the metal-to-metal transition in $2H$-AgNiO${}_2$
• Direct Evidence of Metal-Ligand Redox in Li-ion Battery Positive Electrodes
• Interplay of orbital-selective Mott criticality and flat-band physics in La${}_3$Ni${}_2$O${}_6$