• Formula : SrHfO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7516
    b = 5.7646
    c = 8.1344
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 4.2339 eV
    Direct Gap = 4.290 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-temperature phase transitions in Sr Hf O3,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 60, 2972 (1999)

Band structure with spin-orbit coupling