AlB_2弹性常数的第一性原理计算(英文)

First-principles calculations of elastic constants of AlB_2 compound

利用基于局域密度近似框架下的第一原理平面波赝势方法,结合HGH型相对论分析赝势,对AlB2的晶格参数和弹性常数进行了计算.结果显示:当晶格参数c和a的比率c/a为1.084时,具有最稳定的几何结构,与实验值及其他理论得到的计算值相符合.

The lattice parameters and five independent elastic constants of AlB2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hurter （HGH） scheme in the frame of density functional theory （DFT）. It is found that the most stable structure of AlB2 corresponds to the axial ratio c/α of about 1. 084.