Mixed approach of linear-combination-of-atomic-orbitals and orthogonalized-plane-wave methods to the band-structure calculation of alkali-halide crystals

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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The energy-band structure of lithium chloride, sodium chloride, and potassium chloride has been calculated following a mixed approach of linear-combination-of-atomic-orbitals method for the valence bands and orthogonalized-plane-wave method for the conduction bands. The interpolation scheme developed by Slater and Koster has been used to calculate the matrix elements of the energy operator and the overlap integrals. The influence of the mode of admixture of wave functions to the crystal orbitals is extensively studied. For the different mode of admixture of states, the variations in the band parameters, viz. band gaps, widths, and locations, are noted. The calculated values are compared with experiments and the previous theoretical results.

Original languageEnglish
Pages (from-to)2613-2624
Number of pages12
JournalPhysical Review B
Volume14
Issue number6
DOIs
Publication statusPublished - 1976

Fingerprint

Alkali halides
alkali halides
Band structure
plane waves
admixtures
Lithium Chloride
orbitals
Crystals
Potassium Chloride
Sodium chloride
Wave functions
Valence bands
Conduction bands
Sodium Chloride
crystals
lithium chlorides
Potassium
Interpolation
potassium chlorides
Energy gap

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Mixed approach of linear-combination-of-atomic-orbitals and orthogonalized-plane-wave methods to the band-structure calculation of alkali-halide crystals. / Mujibur Rahman, S. M.; Harun Ar Rashid, A. M.; Chowdhury, S. M M R.

In: Physical Review B, Vol. 14, No. 6, 1976, p. 2613-2624.

Research output: Contribution to journalArticle

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