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Turkish Journal of Physics

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.

DOI

10.3906/fiz-0902-3

Keywords

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

First Page

325

Last Page

332

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