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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
