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Insulating gap in FeO: correlations and covalency

I. I. Mazin·V. I. Anisimov
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Abstract

We report calculations of the electronic structure of FeO in the 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 structure, and the difference can be traced down to underlying LDA band structure. An analysis of the calculations gives a new insight on the origin of the insulating gap in 3d monoxides and on the role of the k-dependency of U, missing in the contemporary LDA+U method.

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I. I. Mazin, V. I. Anisimov. 1996-10-18. Insulating gap in FeO: correlations and covalency. https://doi.org/10.1103/physrevb.55.12822

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