Environment-dependent interatomic potential for bulk silicon

Abstract

We use recent theoretical advances to develop a functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include an analysis of elastic properties for the diamond and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two-body and three-body terms which depend on the local atomic environment through an effective coordination number. This formulation is able to capture successfully (i) the energetics and elastic properties of the ground-state diamond lattice, (ii) the covalent rehybridization of undercoordinated atoms, and (iii) a smooth transition to metallic bonding for overcoordinated atoms. Because the essential features of chemical bonding in the bulk are built into the functional form, this model promises to be useful for describing interatomic forces in silicon bulk phases and defects. Although this functional form is remarkably realistic by the usual standards, it contains a small number of fitting parameters and requires computational effort comparable to the most efficient existing models. In a companion paper, a complete parametrization of the model is given, and excellent performance for condensed phases and bulk defects is demonstrated.