THEORY OF STATIC STRUCTURAL PROPERTIES, CRYSTAL STABILITY, AND PHASE TRANSFORMATIONS: APPLICATION TO Si AND Ge
THEORY OF STATIC STRUCTURAL PROPERTIES, CRYSTAL STABILITY, AND PHASE TRANSFORMATIONS: APPLICATION TO Si AND Ge
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DOI：
10.1103/physrevb.26.5668
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发表时间：
1982-11
影响因子：
3.7
通讯作者：
M. Yin;M. Cohen
中科院分区：
文献类型：
--
作者：
M. Yin;M. Cohen
我们证明，在局域密度泛函形式体系中，使用从头算赝势方法不仅可以准确描述固体中的静态结构特性，还可以准确描述晶体稳定性和压力诱导的相变。使用组成元素的原子序数和晶体结构的子集作为唯一的输入信息，计算出的 Si 和 Ge 的结构特性与实验非常吻合。
We demonstrate that not only the static structural properties but also the crystal stability and pressure-induced phase transformations in solids can be accurately described employing an ab initio pseudopotential method within the local-density-functional formalism. With the use of atomic numbers of constituent elements and a subset of crystal structures as the only input information, the calculated structural properties of Si and Ge are in excellent agreement with experiment.