Interatomic Interactions in Solids: An Effective Medium Approach

摘要

The description of the total energy of a solid in terms of the effective medium theory has been studied. Using the density functional theory, an exact symmetric formula is presented for describing the total energy in terms of embedding energies of individual atoms. Different approximate formulae 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 rare gases He, Ne, and Ar, and the cohesive properties of Al, metal. A fair agreement with the experimental results is obtained.