闪锌矿结构AlN、AlP和AlAs的介电和弹性性质的第一性原理研究  

First principle study on dielectric and elastic properties of zinc-blended AlN, AlP and AlAs

作　　者：王焕友[1] 徐慧[1] 黄家敏[2] 张鹏华[3] 

机构地区：[1]中南大学物理科学与技术学院,长沙410083 [2]湘南学院物理系,郴州423000 [3]中南大学材料科学与工程学院,长沙410083

出　　处：《中国有色金属学报》2008年第9期1680-1685,共6页The Chinese Journal of Nonferrous Metals

基　　金：国家自然科学基金资助项目(50271085)

摘　　要：采用第一性原理赝势平面波方法对闪锌矿结构AlN、AlP和AlAs的电子结构,介电和弹性性质进行计算,结果表明:基于密度函数扰动理论计算的这些材料的介电和弹性性质与其它第一性原理和分子动力学计算值一致性较好,但与实验值之间有一定的差异;晶格参数的优化、赝势的选取和交换关联项的选择都对计算结果有较大影响。根据计算的弹性常数绘制了这些材料特征平面(101)面的弹性模量图,为这方面材料的力学研究提供参考。With the pseudopotential plane-wave method of first principle, the electronic structure, dielectric and elastic properties of zinc-blende AlN, AlP and AlAs were studied. The results show that based on the density functional perturbation theory, the calculated results are in good agreement with other ab initio and molecular dynamics calculated values, but have definite difference with the experimental data. The calculated values are affected by lattice constant, selection of pseudopotential and selection of exchange-correlation energy. Based on the calculated elastic constant, the elastic moduli of characteristic plane （101） are figured, which offers reference to mechanical study of these materials afterward.

关 键 词：电子结构 玻恩有效电荷 介电张量 弹性常数 

分 类 号：O482[理学—固体物理] O472[理学—物理]