• Formula : ZrO2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.925
    b = 4.925
    c = 4.925
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 16
  • Band gap = 2.8098 eV
    Direct Gap = 3.454 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure structural evolution of undoped tetragonal nanocrystalline zirconia,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 62, 8731 (2000)

Band structure with spin-orbit coupling