First-Principles Study of Cubic BxIn1-xN Ternary Alloys
A. Abdichea, H. Abida, R. Rianeb and A. Bouazac
a Applied Materials Laboratory, University Research of Sidi-Bel-Abbes, 22000, Algeria
b Computational Materials Science Laboratory, University Research of Sidi-Bel-Abbes, 22000, Algeria
c Engineering Physics Laboratory, University Research of Tiaret, 14000, Algeria
Received: October 28, 2009; Revised version: November 24, 2009; In final form: January 10, 2010
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We present first principles calculations of the structural and electronic properties of zinc blende BN, InN and their ternary alloy BxIn1-xN for concentrations x = 0.25, 0.5, 0.75. The computational method used is based on the full potential linearized augmented plane wave. The exchange and correlation energy is described in the local density approximation and generalized gradient approximation. We have studied the structural and electronic properties. First, the lattice constants a0, bulk modulus B, pressure derivative B' for zinc blende BN, InN, and BxIn1-xN solid solutions were carried out. Thereafter, the band gap energies and the densities of states of binary compounds and the ternary alloy BxIn1-xN were investigated. Results obtained and compared with available experimental and theoretical values show a reasonable agreement.
DOI: 10.12693/APhysPolA.117.921
PACS numbers: 61.50.ks, 64.70.Rb, 71.15.Mb