Elasticity of hexagonal BeO
Elasticity of hexagonal BeO
复制标题
DOI：
10.1088/0953-8984/13/2/302
复制
发表时间：
2001-01
期刊：
影响因子：
--
通讯作者：
V. Milman;M. Warren
中科院分区：
文献类型：
--
作者：
V. Milman;M. Warren
在密度泛函理论的梯度修正近似下，利用第一性原理赝势方法研究了BeO的弹性性质、电子结构和状态方程。BeO的计算性质和实验性质的比较表明，这里研究的所有性质：基态结构、线性和体压缩率以及弹性模量都是很一致的。计算也用局部密度近似进行，弹性特性的差异用均匀压缩来解释。压力对晶格参数和原子坐标的影响分析表明，在0 ~ 100 GPa范围内，结构变化接近各向同性。
We study the elastic properties, electronic structure, and equation of state of BeO using a first-principles pseudopotential method within the gradient-corrected approximation of the density functional theory. Comparison of the calculated and experimental properties of BeO shows good agreement for all the properties studied here: ground-state structure, linear and bulk compressibilities, and elastic moduli. Calculations are also performed with the local density approximation and the differences in elastic properties are interpreted in terms of a uniform compression. Analysis of the pressure effect on the lattice parameters and on the atomic coordinates shows that the structure changes are close to isotropic from zero to 100 GPa.