• Formula : Li2TiO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.041
    b = 8.806
    c = 9.727
    α = 90.0
    β = 100.008
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 3.2446 eV
    Direct Gap = 3.440 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the structure of Li~2~ Ti O~3~,
    Materials Research Bulletin 4, 179 (1969)

Band structure with spin-orbit coupling