• Formula : HfO2
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.0177
    b = 5.2276
    c = 5.0599
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 4.3367 eV
    Direct Gap = 4.480 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 79913

Band structure with spin-orbit coupling