Insulating gap in FeO: Correlations and covalency

I. Mazin, V. Anisimov

Research output: Contribution to journalArticlepeer-review

87 Citations (Scopus)

Abstract

We report calculations of the electronic structure of FeO in the local-density approximation (LDA) and LDA+U approximation with and without rhombohedral distortion. In both cases LDA renders an antiferromagnetic metal, and LDA+U opens a Hubbard gap. However, the character of the gap is qualitatively different in the two structures, and the difference can be traced down to the underlying LDA band structure. An analysis of the calculations gives insight into the origin of the insulating gap in 3d monoxides, and into the role of the k dependency of U, missing in the contemporary LDA+U method.

Original languageEnglish
Pages (from-to)12822-12825
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume55
Issue number19
DOIs
Publication statusPublished - 1997
Externally publishedYes

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