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