Local correlations and hole doping in NiO: a dynamical mean field study

TL;DR

This study combines ab initio methods and dynamical mean-field theory to analyze NiO's electronic structure, revealing how hole doping affects its spectrum and orbital occupation, aligning well with experimental data.

Contribution

It provides a detailed dynamical mean-field analysis of NiO, highlighting the orbital-specific effects of hole doping on its electronic structure.

Findings

Doped holes mainly occupy ligand p orbitals.

High hole doping reconstructs the spectrum and fills the correlation gap.

Good agreement with photoemission spectra.

Abstract

Using a combination of {\it ab initio} bandstructure methods and dynamical mean-field theory we study the single-particle spectrum of the prototypical charge-transfer insulator NiO. Good agreement with photoemission and inverse-photoemission spectra is obtained for both stoichiometric and hole-doped systems. In spite of a large Ni-$d$ spectral weight at the top of the valence band the doped holes are found to occupy mainly the ligand $p$ orbitals. Moreover, high hole doping leads to a significant reconstruction of the single-particle spectrum accompanied by a filling of the correlation gap.