• Formula : BaO
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.397
    b = 4.397
    c = 3.196
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 1.9651 eV
    Direct Gap = 1.965 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A dense modification of Ba O and its crystal structure,
    Journal of Applied Physics 42, 3702 (1971)

Band structure with spin-orbit coupling