• Formula : CaFeO2
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.89079
    b = 3.89079
    c = 3.35433
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 30
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.726
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Stability of the infinite layer structure with iron square planar coordination,
    Journal of the American Chemical Society 130, 3764 (2008)

Band structure with spin-orbit coupling