Interatomic interactions in solids: An effective-medium approach

Publisher Website
Google Scholar
Abstract
The description of the total energy of a solid in terms of the effective-medium theory has been studied. With use of the density-functional theory, an exact symmetric formula is presented for describing the total energy in terms of the embedding energies of individual atoms. Different approximate formulas are derived and compared to the conventional pair-potential representation, to the model of Gordon and Kim, and to the semiempirical embedded-atom scheme of Daw and Baskes. The theory is applied to estimate the pair potential in the rare gases He, Ne, and Ar, and the cohesive properties of Al metal. A fair agreement with the experimental results is obtained.