An effective interaction potential for gallium phosphide.

An effective interatomic potential consisting of two- and three-body covalent interactions is used here to study the properties of gallium phosphide by molecular dynamics simulations. The many-body interatomic potential accounts for the energy scale, length scale and mechanical properties of GaP. At atmospheric pressure, the calculated melting temperature, linear thermal expansion, vibrational density of states and specific heat are in excellent agreement with experimental results. The structural phase transition induced by hydrostatic pressure at 27 GPa is also in quite good agreement with experimental findings. We also studied the energy of vacancy formation in the GaP lattice and the surface energy, which is in reasonable agreement with experimental data.