First-principles study of cubic B_xIn_{1-x}N alloys

Authors: ABDELHADI LACHEBI, MOHAMED SEHIL, HAMZA ABID

Abstract: The first ab-initio calculations were carried out for the electronic and structural properties of BInN boron ternary alloys. The full potential linearized augmented plane wave (FP-LAPW) method was employed within density functional theory (DFT). We have investigated the lattice parameters and band gap energies. The lattice constant a exhibits a small downward bowing. The calculated band gap variation gives a small bowing in good agreement with the experimental reports. We notice a direct to indirect band gap crossover at x = 0.83.

Keywords: Lattice parameter, bulk modulus, pressure derivative and band gap, FP-LAPW, WIEN (2k) code.

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