Application of the self-interaction correction to transition-metal oxides
- 15 February 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 47 (7) , 4029-4032
- https://doi.org/10.1103/physrevb.47.4029
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.Keywords
This publication has 19 references indexed in Scilit:
- Electronic structure ofin the self-interaction-corrected density-functional formalismPhysical Review Letters, 1992
- Transition-metal oxides in the self-interaction–corrected density-functional formalismPhysical Review Letters, 1990
- The density functional formalism, its applications and prospectsReviews of Modern Physics, 1989
- Localized and canonical atomic orbitals in self-interaction corrected local density functional approximationThe Journal of Chemical Physics, 1988
- Band theory of insulating transition-metal monoxides: Band-structure calculationsPhysical Review B, 1984
- Local-density Hartree–Fock theory of electronic states of molecules with self-interaction correctionThe Journal of Chemical Physics, 1984
- The LMTO MethodPublished by Springer Nature ,1984
- Self-interaction correction for density-functional theory of electronic energy bands of solidsPhysical Review B, 1983
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Linear methods in band theoryPhysical Review B, 1975