TY - JOUR
T1 - Energy band structure calculation of KCl in the crystalline state
AU - Mujibur Rahman, S. M.
AU - Ar Rashid, A. M.Harun
AU - Chowdhury, S. M.M.R.
PY - 1975/2
Y1 - 1975/2
N2 - 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.
AB - 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.
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U2 - 10.1007/BF02724753
DO - 10.1007/BF02724753
M3 - Article
AN - SCOPUS:51649180905
SN - 0369-3554
VL - 25
SP - 803
EP - 816
JO - II Nuovo Cimento B Series 11
JF - II Nuovo Cimento B Series 11
IS - 2
ER -