First principles calculations of structural, electronic and optical properties of BAs1-xPx alloy.

被引：18
|
作者：
Meradji, H. [1 ]
Labidi, S. [1 ]
Ghemid, S. [1 ]
Drablia, S. [1 ]
Bouhafs, B. [2 ]
机构：
[1] Univ Annaba Algerie, Fac Sci, Dept Phys, Lab LPR, Annaba, Algeria
[2] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci, Dept Phys, Lab CMSL, Sidi Bel Abbes, Algeria
来源：
PROCEEDINGS OF THE JMSM 2008 CONFERENCE | 2009年 / 2卷 / 03期
关键词：
L/APW plus lo; Boron alloy; Bowing gap; Optical properties; GENERALIZED GRADIENT APPROXIMATION; BORON-COMPOUNDS BP; BAS; GAP; BN; EXCHANGE; ENERGY; STATE;
D O I：
10.1016/j.phpro.2009.11.046
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We present first principles calculations of the structural, electronic and optical properties of boron ternary alloy BAs1-xPx, using a hybrid full-potential (linear) augmented plane wave plus local orbitals (L/APW +l(0)) method within the density-functional theory (DFT). The generalized gradient approximation (GGA) was used as well as the Engel-Vosko GGA formalism to calculate the band gap. We investigated the effect of composition on lattice constants, bulk modulus and band gap. Deviations of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for the alloy. Using the approach of Zunger and co-workers, the microscopic origins of the gap bowing were explained. For the optical properties, the compositional dependence of the refractive index and the dielectric constant was studied. (c) 2009 Elsevier B.V. All rights reserved
引用
收藏
页码：933 / 940
页数：8
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