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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