Indium phosphide was investigated using molecular dynamics simulations and density-functional theory calculations. The simulations used a proposed effective interaction potential for InP, fitted to a selected experimental-property data-set. The potential consisted of 2- and 3-body terms that represented atomic-size effects, charge-charge, charge-dipole and dipole-dipole interactions as well as covalent bond-bending and stretching. Predictions were made of the elastic constants as a function of density and temperature, of the generalized stacking fault energy and of low-index surface energies.

Interaction Potential for Indium Phosphide: a Molecular Dynamics and First-Principles Study of the Elastic Constants, Generalized Stacking Fault and Surface Energies. P.S.Branicio, J.P.Rino, C.K.Gan, H.Tsuzuki: Journal of Physics - Condensed Matter, 2009, 21[9], 095002