Local Correlations and Hole Doping in NiO: A Dynamical Mean-Field Study

Abstract

Using a combination of ab initio band-structure 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. © 2007 The American Physical Society.