VO2: Peierls or Mott-Hubbard? A view from band theory

Renata M. Wentzcovitch, Werner W. Schulz, and Philip B. Allen
Phys. Rev. Lett. 72, 3389 – Published 23 May 1994
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Abstract

The electronic and structural properties of VO2 across its metal-insulator transition are studied using the local-density approximation. Band theory finds a monoclinic distorted ground state in good agreement with experiment, and an almost open gap to charge excitations. Although rigid criteria for distinguishing correlated from band insulators are not available, these findings suggest that VO2 may be more bandlike than correlated.

  • Received 24 November 1993

DOI:https://doi.org/10.1103/PhysRevLett.72.3389

©1994 American Physical Society

Authors & Affiliations

Renata M. Wentzcovitch

  • Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

Werner W. Schulz and Philip B. Allen

  • Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3800

Comments & Replies

Wentzcovitch et al. Reply

Renata M. Wentzcovitch, Werner W. Schulz, and Philip B. Allen
Phys. Rev. Lett. 73, 3043 (1994)

Comment on "VO2: Peierls or Mott-Hubbard? A View from Band Theory"

T. M. Rice, H. Launois, and J. P. Pouget
Phys. Rev. Lett. 73, 3042 (1994)

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Vol. 72, Iss. 21 — 23 May 1994

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