Model interatomic potential for simulations in selenium

A three-body, effective interatomic potential is described for selenium. The form is similar to that used for sulfur by Stillinger and Weber, and the parameters are determined using the structures and energies of Se clusters (${\mathrm{Se}}_2$-${\mathrm{Se}}_8$), known from experiment and density functional calculations, and refined using data for various crystal phases. The potential reproduces the main structural and dynamical features of Se molecules and crystals, and we give results for structures, binding energies, vibrations, and elastic constants of different Se phases. © 1996 The American Physical Society.