Transition-metal oxides in the self-interaction–corrected density-functional formalism

A. Svane; O. Gunnarsson

doi:10.1103/PhysRevLett.65.1148

Transition-metal oxides in the self-interaction–corrected density-functional formalism

A. Svane and O. Gunnarsson

Phys. Rev. Lett. 65, 1148 – Published 27 August 1990

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.