Valence and core bands of KCl have been calculated by the method of linear combination of atomic orbitals (LCAO). The interpolation scheme developed by Slater and Koster has been used for the calculation of the matrix elements of energy operator and overlap. The influence of the admixture of core functions to the crystal orbital and the Hartree-Fock (HF) exchange effects on valence and core states are extensively studied. The results we obtain are found to be consistent with previous theoretical calculations and in better agreement with experiment.
ASJC Scopus subject areas
- Physics and Astronomy(all)