Dissociative valence force field potential for silicon

Abstract

A procedure for obtaining potentials for covalent solids where many-body terms are important is presented. The potential is based on a variation of the chemically intuitive valence force field formalism. We have incorporated, in a systematic manner, the proper energetics for the dissociation of the solid. For silicon, the model accurately predicts the experimental phonon dispersion relations, cohesive energy, room-temperature Debye-Waller factor, and stabilization energy of the {100} symmetric dimer reconstruction.