Si晶体结构参数的第一性原理计算  

First Principles Calculation of Structural Parameters of Si Crystal

作　　者：林传金[1] 郭莉莉 

机构地区：[1]闽南师范大学物理与信息工程学院,福建漳州363000 [2]漳州市邮政局信息中心,福建漳州363000

出　　处：《漳州师范学院学报（自然科学版）》2013年第3期74-76,共3页Journal of ZhangZhou Teachers College（Natural Science)

基　　金：福建省教育厅科技项目(JA13206)

摘　　要：本文采用基于密度泛函理论的第一性原理计算不同晶格常数下Si晶体的总能,用计算所得出的数据通过Brich-Muranghan三阶状态方程进行拟合得到相关的参数,获得Si晶体的Brich-Muranghan三阶状态方程具体形式,并通过计算获得Si在稳定状态下的晶格常数和体弹性模量,结果与实验数值相符.The total energy of Si crystal were calculated in different lattice constant by first principles, which based on the density functional theory. The calculated data were gotten by the Birch-Muranghan third-order equation, then the related parameters were obtained. The Si crystal’s specific form of Birch-Muranghan third equation was also deduced with these parameters. The lattice constant and elastic modulus of Si crystal in the steady state were also calculated, which were quite consistent with the experimental values.

关 键 词：Si晶体 结构参数 第一性原理 

分 类 号：O471.4[理学—半导体物理]