• Formula : GaCuO2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.46004
    b = 6.61013
    c = 5.27417
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0321 eV
    Direct Gap = 0.033 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural and Thermal Properties of Ternary Narrow-Gap Oxide Semiconductor; Wurtzite-Derived \b-CuGaO2.,
    Inorganic chemistry 54, 1698 (2015)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes