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

Authors

ABDELHADI LACHEBI
MOHAMED SEHIL
HAMZA ABID

DOI

10.3906/fiz-0902-3

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.

First Page

325

Last Page

332

Recommended Citation

LACHEBI, ABDELHADI; SEHIL, MOHAMED; and ABID, HAMZA (2009) "First-principles study of cubic B_xIn_{1-x}N alloys," Turkish Journal of Physics: Vol. 33: No. 6, Article 3. https://doi.org/10.3906/fiz-0902-3
Available at: https://journals.tubitak.gov.tr/physics/vol33/iss6/3