First-principles study of cubic BxIn1-xN alloys

Authors : Abdelhadi LACHEBI, Mohamed SEHIL and Hamza ABID

Pages : 325-332

Doi:10.3906/sag-1301-142

View : 13 | Download : 5

Publication Date : 0000-00-00

Article Type : Research Paper

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 insert ignore into journalissuearticles values(FP-LAPW); method was employed within density functional theory insert ignore into journalissuearticles values(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