• Formula : CaO
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.915
    b = 4.915
    c = 4.915
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 16
  • Band gap = 3.649 eV
    Direct Gap = 4.030 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-temperature thermal expansion of lime, periclase, corundum and spinel Sample: PtRh10% heating wire, T = 1656 K,
    Physics and Chemistry of Minerals 27, 103 (1999)

Band structure with spin-orbit coupling