用赝势方法计算某些简单金属的状态方程

本文提出了一种确定简化的Heine-Abarenkov模型赝势参数的新方法,使用零温、零压下晶体的体积模量和晶格常数的实验值来确定赝势参数γ_c以及电子-离子平均相互作用能的修正系数H。用这种模型势和二阶微扰理论计算了十一种简单金属的状态方程。在293K计算出的压力-体积关系与实验数据进行了比较。除了Zn在不同实验数据之间本身就偏离较大外,理论与实验的符合都比较好。 关键词：

CALCULATIONS OF THE EQUATIONS OF STATE FOR SOME SIMPLE METALS WITH PSEUDOPOTENTIAL METHOD

A new method for the determination of the parameter in the pseudopotential of the simplified Heine-Abarenkov model is proposed. In the present method the values of the parameter γ_c in the pseudopotential and the correction coefficient H for the average value of electron-ion interaction energy are determined from the experimental data of the bulk modulus and the lattice constant of the crystal at 0 K and 0 kbar. The equations of state for eleven simple metals (Li, Na, K, Rb, Cs, Ca, Al, Mg, Zn, Si and Ge) are calculated by means of this model potential and the second order perturbation theory. The calculated pressure-volume relations at 293K are compared with the experimental data. The agreement for all metals is fairly good except Zn for which the discrepancy between the different experimental data is relatively large.