Synthèse
Volume 12, Numéro 1, Pages 1-7
2006-06-30

First- Principle Calculations Of Electronic Properties Of Boron Compounds Bas, Bp And Bsb



Authors : Ghemid S. . Meradji H. . Belkhir H. . Belfarhi B. . Drablia S. . Heciri D. . Beldi1 L. . Abbar B. . Bouhafs B. .

Abstract

We present first- principle calculations of electronic properties of the boron compounds BAs, BP and BSb, using the full potential linearized augmented plane wave method(FPLAPW) for both rock salt and zinc-blende structures. The calculations are performed using the local density approximation and the generalized gradient approximation for the exchange-correlation potential. At the equilibrium volume, for the zinc-blende structure, the band gaps for all materials are indirect from G to X. In the rock salt structure, the compounds have a metallic character. We also give the density of states and the charge density. We show from the latter quantity the inverse role between cation and anion for BP, BAs and BSb. Our results are discussed and compared with experimental and other recent theoretical studies with good agreement.

Keywords

first- principle calculations – FPLAPW – LDA - GGA

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