Local minimum in pair potentials of polyvalent metals: A limitation of pseudopotential theory

Abstract

Local minimum appearing in the interionic pair potentials, when derived from local model pseudopotential, for Al (and some other polyvalent metals) remains as a long standing problem of clear understanding of its origin, although some attempts have been made by a few authors. The origin of this feature of local minimum is systematically investigated for the first time in this paper considering both the core size and the conduction electron density as variables. Interionic pair potential is derived from Ashcroft’s empty core model because it depends on these two variables only. Results of this investigation show monovalent metals do not exhibit a local minimum at all but trivalent Al and some other polyvalent metals do exhibit at their normal densities. Here, the combined effect of the core size and the conduction electron density results whether the local minimum will appear or not. More interestingly, for smaller core size, conduction electron density plays major role and for larger core size the core radius plays the major role in determining the depth of the local minimum.