Transition-metal oxides in the self-interaction–corrected density-functional formalism
- 27 August 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 65 (9) , 1148-1151
- https://doi.org/10.1103/physrevlett.65.1148
Abstract
We present a method for performing fully self-consistent, ab initio, self-interaction–corrected, local-spin-density calculations. We demonstrate that the formalism correctly predicts that MnO, FeO, CoO, NiO, and CuO are antiferromagnetic insulators, and that VO is a nonmagnetic metal. The band gaps and moments are drastically improved compared with the local-spin-density approximation.Keywords
This publication has 26 references indexed in Scilit:
- Anti-Ferromagnetic Moment Formation in the Self-Interaction-Corrected Density Functional FormalismEurophysics Letters, 1988
- Localization in the self-interaction-corrected density-functional formalismPhysical Review B, 1988
- Transition-Metal Monoxides: Band or Mott InsulatorsPhysical Review Letters, 1984
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- A self-interaction corrected approach to many-electron systems: Beyond the local spin density approximationSolid State Communications, 1980
- Band model for magnetism of transition metals in the spin-density-functional formalismJournal of Physics F: Metal Physics, 1976
- A statistical exchange approximation for localized electronsInternational Journal of Quantum Chemistry, 1971
- Atomic Self-Consistent-Field Calculations Using Statistical Approximations for Exchange and CorrelationPhysical Review B, 1967
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964