Ab initio calculations of structural properties of ScxGa1-xN

被引：24

作者：

Zerroug, S. ^{[2
]}

Sahraoui, F. Ali ^{[2
]}

Bouarissa, N. ^{[1
]}

机构：

[1] King Khalid Univ, Fac Sci, Dept Phys, Abha, Saudi Arabia

[2] Univ Ferhat Abbas, Dept Phys, Optoelect Labs, Setif 19000, Algeria

来源：

JOURNAL OF APPLIED PHYSICS | 2008年 / 103卷 / 06期

关键词：

D O I：

10.1063/1.2884580

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We present first-principles total energy calculations within the full-potential linearized augmented plane wave method in the gradient-generalized approximation so as to study the structural properties of ScxGa1-xN in zinc blende, NaCl and CsCl-like structures at normal, and under hydrostatic pressure. Our results showed generally reasonable agreement with the available experimental and theoretical findings. It is found that with scandium concentrations of 0%, 25%, and 50%, zinc blende is the most stable configuration among those considered here, whereas for scandium concentrations of 75% and 100%, rocksalt is the most stable one. Deviation of the lattice constants from Vegard's law is shown to be alloy composition dependent. We provide analytical expressions for the scandium concentration dependence of the lattice constant, bulk modulus, and its pressure derivative. (c) 2008 American Institute of Physics.

引用

页数：7

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