• Formula : TiO2
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 12.1787
    b = 3.7412
    c = 6.5249
    α = 90.0
    β = 107.05
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.473
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 657748

Band structure with spin-orbit coupling