First-principles study of cubic BxIn1-xN alloys

被引：0

作者：

Applied Materials Laboratory, University Research Center, University of Djillali Liabbès, Sidi Bel-Abbès, Algeria ^{[1
]}

机构：

来源：

Turk. J. Phys. | 2009年 / 6卷 / 325-332期

关键词：

Ab initio calculations - Band gap variation - Electronic and structural properties - First-principles study - FP-LAPW - Full potential linearized augmented plane wave method - Pressure derivatives - WIEN (2k) code;

D O I：

10.3906/.z-0902-3

中图分类号：

学科分类号：

摘要：

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. © TÜBITAK.

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