The resonant model potential. II. Total energy: Theory and application to copper, silver, gold and calcium

Abstract

For pt.I see ibid., vol.6, p.180 (1976). The resonant model potential theory of a d band metal discussed by the author previously is used to calculate the total energy and its structural dependence. Only completely full or empty d band metals are considered; for these metals, the Harrison Gamma / mod E_d-E_F mod expansion can be used ( Gamma and E_d are the d bandwidth and mean position). The total energy E_tot is consistently expanded up to second order of the renormalized model potential. The resulting E_tot (up to second order) is written as a sum of five terms: a homogeneous electron gas energy, a structure-independent first- and second-order contribution, a d electron energy, a bandstructure energy, an electrostatic energy and a 'non additivity' correction. The result of Shaw is generalized here to a resonant (singular) model potential. The method is applied to the calculation of the binding energies, the T=0K stable phases and the elastic constants of four metals (Cu, Ag, Au and Ca).