Effects of Non-Locality of Pseudopotential on Calculations of Metallic Properties

Abstract

Non-local matrix elements of pseudopotential are used in the calculation of properties of simple metals; effective ion-ion interaction potential, elastic constants, axial ratio of divalent h.c.p. metals and phonon dispersion.
In the course of the calculation, the Cochran’s G functions which give a simple expression of the total electronic band structure energy are calculated from the non-local model potential of Animalu and Heine with and without use of the effective band mass correction, and are compared with the G function that Animalu has given by the use of a local potential approximation.
It is shown that Animalu’s G function is 2∼10 times as large as the present ones at the range of momentum transfer q=(1.5∼2.0)k_f, and the present G functions give better calculated results of the above properties than Animalu’s ones.