Application of the self-interaction correction to transition-metal oxides

Abstract

We have implemented the self-interaction-corrected local-spin-density approximation within the standard linear-muffin-tin-orbital--atomic-sphere-approximation band-structure method making use of a unified Hamiltonian concept. We have used this ab initio band-structure scheme to study the electronic structure of MnO, FeO, CoO, NiO, and CuO. We find them to be wide-gap insulators, where the top of the valence band, of predominantly oxygen p character, shows a substantial hybridization with the metal d states.