Hartree-Fock energy bands in LiCl

Abstract

Using local orbital Hartree-Fock orbitals for the Li⁺ and Cl^- ions and the mixed basis method of energy band calculations, the one-electron energy bands of the LiCl crystal were computed for the points Gamma , X and L in the first Brillouin zone. The p-like valence band is found to be 7.84 eV wide and the s-like valence band is found to be 3.03 eV wide. These bands are primarily formed from the outer 3s and 3p halogen states. The band gap at Gamma is computed to be 10.81 eV. At the point X, the s-like state X₁ and the d-like state X₃ are found to lie lowest and to be essentially degenerate. The use of the Fock exchange is seen to produce significant changes in the band structure when compared with previous calculations using model potentials.