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

Fingerprint

energy bands
valence
orbitals
admixtures
interpolation
operators
matrices
crystals
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Energy band structure calculation of KCl in the crystalline state. / Mujibur Rahman, S. M.; Ar Rashid, A. M Harun; Chowdhury, S. M M R.

In: II Nuovo Cimento B Series 11, Vol. 25, No. 2, 02.1975, p. 803-816.

Research output: Contribution to journalArticle

Mujibur Rahman, S. M. ; Ar Rashid, A. M Harun ; Chowdhury, S. M M R. / Energy band structure calculation of KCl in the crystalline state. In: II Nuovo Cimento B Series 11. 1975 ; Vol. 25, No. 2. pp. 803-816.
@article{456fd5456da847bfafc3d41dc24c0011,
title = "Energy band structure calculation of KCl in the crystalline state",
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.",
author = "{Mujibur Rahman}, {S. M.} and {Ar Rashid}, {A. M Harun} and Chowdhury, {S. M M R}",
year = "1975",
month = "2",
doi = "10.1007/BF02724753",
language = "English",
volume = "25",
pages = "803--816",
journal = "Il Nuovo Cimento B Series 10",
issn = "0369-3554",
publisher = "Editrice Compositori s.r.l.",
number = "2",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=51649180905&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=51649180905&partnerID=8YFLogxK

U2 - 10.1007/BF02724753

DO - 10.1007/BF02724753

M3 - Article

AN - SCOPUS:51649180905

VL - 25

SP - 803

EP - 816

JO - Il Nuovo Cimento B Series 10

JF - Il Nuovo Cimento B Series 10

SN - 0369-3554

IS - 2

ER -