Quasiparticle Band Structure of NiO: The Mott-Hubbard Picture Regained

Abstract

We demonstrate that the Hubbard correlation among Ni $3d$ electrons is able to reproduce the insulating character of NiO, the correct value of the gap, the orbital character of the valence band edge, and the presence of satellite structures. We have determined the quasiparticle spectra starting from the complex single particle band structure of NiO and including the on-site Hubbard repulsion according to a recently developed three-body scattering theory which allows us to treat highly correlated and highly hybridized systems. The calculated quasiparticle band structure is in excellent agreement with photoemission data.