VO[sub 2]: Peierls or Mott-Hubbard A view from band theory

Journal Article · Mon May 23 04:00:00 EDT 1994 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.72.3389· OSTI ID:7046424

Wentzcovitch, R M ^[1]; Schulz, W W; Allen, P B ^[2]

---

1. Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE (United Kingdom)
2. Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3800 (United States)

The electronic and structural properties of VO[sub 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 VO[sub 2] may be more bandlike than correlated.

• DOE Contract Number: AC02-76CH00016
• OSTI ID: 7046424
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 72:21; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202 -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
CHALCOGENIDES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY GAP
ENERGY LEVELS
FUNCTIONS
GROUND STATES
LATTICE PARAMETERS
OXIDES
OXYGEN COMPOUNDS
PHASE TRANSFORMATIONS
TRANSITION ELEMENT COMPOUNDS
VANADIUM COMPOUNDS
VANADIUM OXIDES
WAVE FUNCTIONS