期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 45, 期 2, 页码 474-479出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2008.11.013
关键词
III-P compounds; FP-APW plus lo; Elastic moduli; Pressure effect
资金
- Institute of Physical Biology, UFB [MSM6007665808]
- Institute of System Biology and Ecology, ASCR [AVOZ60870520]
The effect of high-pressures on the structural and elastic properties of XP zinc-blende compounds, with X = B, Al, Ga and In, has been investigated using the full-potential augmented plane wave plus local orbitals method within density functional theory. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The elastic constants and their pressure dependence are calculated using total energy variation with strain technique. We derived the bulk modulus, shear modulus, Young's modulus and Poisson's ratio for ideal polycrystalline XP aggregates. We estimated the Debye temperature of XP compounds from the average sound velocity. Our results are in reasonable agreement with the available theoretical and experimental data. (C) 2008 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据