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

Renata M. Wentzcovitch; Werner W. Schulz; Philip B. Allen

doi:10.1103/PhysRevLett.72.3389

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

Renata M. Wentzcovitch, Werner W. Schulz, Philip B. Allen

Materials Research Science & Engineering Center

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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.

Original language	English (US)
Pages (from-to)	3389-3392
Number of pages	4
Journal	Physical review letters
Volume	72
Issue number	21
DOIs	https://doi.org/10.1103/PhysRevLett.72.3389
State	Published - 1994

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10.1103/PhysRevLett.72.3389

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title = "VO2: Peierls or Mott-Hubbard? A view from band theory",

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.",

author = "Wentzcovitch, {Renata M.} and Schulz, {Werner W.} and Allen, {Philip B.}",

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

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