Energy band structure calculation of KCl in the crystalline state

S. M. Mujibur Rahman, A. M Harun Ar Rashid, S. M M R Chowdhury

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)803-816
Number of pages14
JournalII Nuovo Cimento B Series 11
Volume25
Issue number2
DOIs
Publication statusPublished - Feb 1975

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Energy band structure calculation of KCl in the crystalline state'. Together they form a unique fingerprint.

  • Cite this