Orbital occupation, local spin, and exchange interactions in V2O3

S. Yu Ezhov, V. I. Anisimov, D. I. Khomskii, G. A. Sawatzky

Research output: Contribution to journalArticlepeer-review

116 Citations (Scopus)

Abstract

A local-density-approximation (LDA) and LDA+U band structure study of various phases of V2O3shows that the most prominent (spin– 1/2) models used to describe the semiconductor-metal transition are not valid. We find that the large on-site Coulomb and exchange interactions result in a total spin of 1 rather than 1/2 and especially an orbital occupation which largely removes the orbital degeneracy. The calculated magnetic structure is consistent with experiment, again without the need for orbital ordering. These results strongly suggest that the phase transition in V2O3which is so often quoted as the example of a spin–1/2 Mott-Hubbard system have a different origin.

Original languageEnglish
Pages (from-to)4136-4139
Number of pages4
JournalPhysical Review Letters
Volume83
Issue number20
DOIs
Publication statusPublished - 1 Jan 1999
Externally publishedYes

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