用赝势方法计算简单金属的弹性常数

本文利用单参数Heine-Abarenkov模型势及Hubbard-Sham介电函数计算了七种简单金属(Li,Na,K,Rb,Cs,Al和Pb)的二阶与三阶弹性常数,两个可调参数用零温零压下晶体的弹性常数C₄₄与晶格常数的实验值来确定,计算结果与实验值或其他作者的理论计算值符合得比较好,尤其是Al的三阶弹性常数,本文的计算结果比其他作者的计算结果更接近于实验值。 关键词：

CALCULATION OF ELASTIC CONSTANTS OF SIMPLE METALS BY PSEUDOPOTENTIAL METHOD

The second and third order elastic constants of seven simple metals (Li, Na, K, Eb, Cs, Al and Pb) are calculated using the one-parameter Heine-Abarenkov model potential with the Hubbard-Sham dielectric function. The two adjustable parameters are determined from the experimental data of the elastic constant C₄₄ and the lattice constant of the crystal at 0 K and zero pressure. The calculated results are in comparatively good agreement with the experiments or the theoretical calculations of other authors. Especially for Al, the present results of the third order elastic constants are closer to the experimental data than those found in the literatures.