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

Abstract

The electronic and structural properties of ${\mathrm{VO}}_2$ 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 ${\mathrm{VO}}_2$ may be more bandlike than correlated.