Calculation of the electronic structure of the vanadium dioxide VO 2 in the monoclinic low-temperature phase M 1 using the generalized transition state method

A. V. Kozhevnikov, V. I. Anisimov, M. A. Korotin

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

It is known that the ground state of the vanadium dioxide in the low-temperature monoclinic phase M 1 is a nonmagnetic insulator. The calculations in the local-density approximation (LDA) predict the metallic nonmagnetic state, whereas the calculations in terms of the LDA + U approach (local-density approximation with explicit allowance for on-site Coulomb correlations U) predict the insulating antiferromagnetic state. In terms of the method of generalized transition state, the nonmagnetic insulating state of VO2 in the M 1 phase with a band gap of 0.3 eV has been reproduced for the first time.

Original languageEnglish
Pages (from-to)215-220
Number of pages6
JournalPhysics of Metals and Metallography
Volume104
Issue number3
DOIs
Publication statusPublished - Sep 2007
Externally publishedYes

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