New empirical approach for the structure and energy of covalent systems

Abstract

Empirical interatomic potentials permit the calculation of structural properties and energetics of complex systems. A new approach for constructing such potentials, by explicitly incorporating the dependence of bond order on local environment, permits an improved description of covalent materials. In particular, a new potential for silicon is presented, along with results of extensive tests which suggest that this potential provides a rather realistic description of silicon. The limitations of the potential are discussed in detail.