赝势
从头算
材料科学
从头算量子化学方法
模数
弹性模量
局部密度近似
凝聚态物理
原子物理学
分子物理学
物理
电子结构
热力学
量子力学
分子
作者
Naven Chetty,A. Mu�oz,Richard M. Martin
出处
期刊:Physical review
日期:1989-12-15
卷期号:40 (17): 11934-11936
被引量:56
标识
DOI:10.1103/physrevb.40.11934
摘要
We use an ab initio pseudopotential method within the local-density approximation to determine the full set of elastic moduli of AlAs which have not been directly established experimentally. We find ${C}_{11}$=1.16, ${C}_{12}$=0.55, and ${C}_{44}$=0.57 Mbar, close to those known for GaAs. Since similar calculations for GaAs and other materials produce results in close agreement with experiment, we conclude that our results for AlAs are also reliable.
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