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First-Principles Study of Cubic B_{x}In_{1-x}N Ternary Alloys

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Abdiche A., Abid H., Riane R., Bouaza A.
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issue 6
921-927
EN
We present first principles calculations of the structural and electronic properties of zinc blende BN, InN and their ternary alloy B_{x}In_{1-x}N 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 a_0, bulk modulus B, pressure derivative B' for zinc blende BN, InN, and B_xIn_{1-x}N solid solutions were carried out. Thereafter, the band gap energies and the densities of states of binary compounds and the ternary alloy B_xIn_{1-x}N were investigated. Results obtained and compared with available experimental and theoretical values show a reasonable agreement.
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