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.
@article{arxiv.cond-mat/0612116,
title = {Local correlations and hole doping in NiO: a dynamical mean field study},
author = {J. Kunes and V. I. Anisimov and A. V. Lukoyanov and D. Vollhardt},
journal= {arXiv preprint arXiv:cond-mat/0612116},
year = {2015}
}