• Formula : FeO2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.87
    b = 12.4
    c = 3.06
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.728
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude de quelques derives de l'oxyde ferrique (Fe O.OH, FeO2Na, FeOCl) determination de leurs structures. _cod_database_code 1011088,
    Bulletin de la Societe Francaise de Mineralogie 58, 6 (1935)

Band structure with spin-orbit coupling