• Formula : Ba
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.0073
    b = 4.0073
    c = 4.0073
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 10
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.092
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Three Techniques Used to Produce BaTiO3 Fine Powder,
    Journal of Modern Physics 2, 1420 (2011)

Band structure with spin-orbit coupling