Calculations of Pressure-Volume Relations for Some Cubic Metals in Pseudopotential Method

Abstract

A new method for the determination of parameters in the pseudopotential of the Heine-Abarenkov model is proposed. In the present method the total energy can be expressed as a function of the atomic volume. The values of new parameters are determined from the experimental data of crystal properties at 0 K and 0 kbar. The pressure-volume relations for eight cubic metals Na, K, Rb, Cs, Ca, Al, Si and Ge are calculated up to very high pressure by means of this model potential and the second order perturbation theory. From these calculated results the pressure-volume relations at 293 K are estimated and compared with the experimental data obtained by various methods. The agreement for all metals except Ca is fairly good and some systematic error seems to be included in Bridgman's data.