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

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.