Transferable tight-binding models for silicon

Abstract

A transferable tight-binding model for silicon is found by fitting the energies of silicon in various bulk crystal structures and examining functional parametrizations of the tight-binding forms. The model has short-range radial forms similar to the tight-binding Hamiltonian of Goodwin, Skinner, and Pettifor but can be utilized in molecular dynamics with a fixed radial cutoff for all structural configurations. In addition to a very good fit to the energy of Si in different bulk crystal structures the model describes very well the elastic constants, defect-formation energies for vacancies and interstitials in crystalline silicon, the melting of Si, and short-range order in liquid silicon. Results for phonon frequencies and Grüneisen constants in c-Si are also presented.