• Formula : KTcO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.63
    b = 5.63
    c = 12.867
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 1.4113 eV
    Direct Gap = 0.145 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nuclear quadrupole moment of the 99Tc ground state,
    Physical Review B 77, 195118 (2008)

Band structure with spin-orbit coupling