• Formula : SrHfO3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.069
    b = 4.069
    c = 4.069
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 3.8365 eV
    Direct Gap = 4.058 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Groessenunterschied der Ionen von Zirkonium und Hafnium,
    Naturwissenschaften 21, 676 (1933)

Band structure with spin-orbit coupling