Band theory and Mott insulators: Hubbard U instead of Stoner I

Vladimir I. Anisimov, Jan Zaanen, and Ole K. Andersen
Phys. Rev. B 44, 943 – Published 15 July 1991
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Abstract

We propose a form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators. The idea is to use the ‘‘constrained-local-density-approximation’’ Hubbard parameter U as the quantity relating the single-particle potentials to the magnetic- (and orbital-) order parameters. Our energy functional is that of the local-density approximation plus the mean-field approximation to the remaining part of the U term. We argue that such a method should make sense, if one accepts the Hubbard model and the success of constrained-local-density-approximation parameter calculations. Using this ab initio scheme, we find that all late-3d-transition-metal monoxides, as well as the parent compounds of the high-Tc compounds, are large-gap magnetic insulators of the charge-transfer type. Further, the method predicts that LiNiO2 is a low-spin ferromagnet and NiS a local-moment p-type metal. The present version of the scheme fails for the early-3d-transition-metal monoxides and for the late 3d transition metals.

  • Received 5 March 1991

DOI:https://doi.org/10.1103/PhysRevB.44.943

©1991 American Physical Society

Authors & Affiliations

Vladimir I. Anisimov, Jan Zaanen, and Ole K. Andersen

  • Max-Planck-Institut für Festkörperforschung, D-7000 Stuttgart 80, Heisenbergstrasse 1, Federal Republic of Germany

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Issue

Vol. 44, Iss. 3 — 15 July 1991

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