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

概要

論文の詳細を見る
Non-local matrix elements of pseudopotential are used in the calcultation 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 calcultation, 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.
社団法人日本物理学会の論文
1970-04-05