• Formula : HfO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.1156
    b = 5.1722
    c = 5.2948
    α = 90.0
    β = 99.18
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 4.1729 eV
    Direct Gap = 4.216 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of monoclinic hafnia and comparison with monoclinic zirconia Locality: synthetic,
    Journal of the American Ceramic Society 53, 126 (1970)

Band structure with spin-orbit coupling