ELECTRONIC-STRUCTURE OF CUBIC BORON-NITRI DE WITHIN THE LOCAL-DENSITYAPPROXIMATION

Citation
S. Matar et al., ELECTRONIC-STRUCTURE OF CUBIC BORON-NITRI DE WITHIN THE LOCAL-DENSITYAPPROXIMATION, Journal de physique. I, 4(2), 1994, pp. 335-342
Citations number
13
Categorie Soggetti
Physics
Journal title
ISSN journal
11554304
Volume
4
Issue
2
Year of publication
1994
Pages
335 - 342
Database
ISI
SICI code
1155-4304(1994)4:2<335:EOCBDW>2.0.ZU;2-8
Abstract
The electronic structure of cubic boron nitride is revisited using ASW self-consistent calculations. Our results are confronted with calcula ted data from the literature. The equilibrium lattice constant, the bu lk modulus, the valence band width and to a lesser extent the band gap s are found to be within reasonable agreement with experiment. Empty s pheres (pseudo-atoms with Z = 0) introduced at the interstitial sites create states at the bottom of the conduction band. They should play a role in modifying the band structure when interstitial atoms are intr oduced.