• Formula : VO2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 9.06
    b = 5.7721
    c = 4.5203
    α = 89.99
    β = 91.4
    γ = 89.83
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.534
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural aspects of the metal-insulator transitions in V0.985 Al0.015 O2,
    Journal of Solid State Chemistry 22, 423 (1977)

Band structure with spin-orbit coupling