Structural and Electronic Properties of the BN, BP and BAs in the Different Phases of Zinc-Blende, NaCl and CsCl

K. Bencherifa,b, A. Yakoubi a and H. Mebtouche a aLaboratory of Study of Materials and Instrumentations Optic (LEMIO), Physics Department, University of Djilali Liabes, Sidi Bel Abbes, 22000, Algeria bCenter University Belhadj Bouchaib of Ain Témouchent, 46000, Algeria

Received: November 26, 2016; In final form: January 17, 2017

Full Text PDF

In this work we used the first ab initio calculations to study the stability of the binary alloys BN, BP and BAs and their behavior in the different phases of zinc-blende, Nacl and CsCl. The full potential linearized augmented plane wave method was employed within density functional theory. Our results show the difference in the calculated structural properties and the band structure is obtained for the zinc-blende structure. We have investigated the lattice parameters and band gap energies. We also give the valence charge density at a high pressure and the analysis of the density of states.

DOI: 10.12693/APhysPolA.131.209 PACS numbers/topics: binary alloys, ab initio calculations, lattice parameter, high pressure, band-structure, charge density