• Formula : VO2
  • Space Group : P2/m (10)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.506
    b = 2.899
    c = 4.617
    α = 90.0
    β = 91.79
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.940
    Topological Z2 indices ν = (0;010)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 89471

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes