An effective interatomic potential consisting of two- and three-body covalent interactions was used here to study the properties of gallium phosphide by molecular dynamics simulations. The many-body interatomic potential accounted 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 were in excellent agreement with experimental results. The structural phase transition induced by hydrostatic pressure at 27 GPa was also in quite good agreement with experimental findings. A study was also made of the energy of vacancy formation in the GaP lattice and the surface energy, which was in reasonable agreement with experimental data.

An Effective Interaction Potential for Gallium Phosphide. C.I.Ribeiro-Silva, J.P.Rino, L.G.V.Gonçalves, A.Picinin: Journal of Physics - Condensed Matter, 2011, 23[5], 055801