Interaction potential for indium phosphide: a molecular dynamics and first-principles studyof the elastic constants, generalized stacking fault and surface energies

Abstract

Indium phosphide is investigated using molecular dynamics (MD) simulations anddensity-functional theory calculations. MD simulations use a proposed effective interactionpotential for InP fitted to a selected experimental dataset of properties. The potentialconsists of two- and three-body terms that represent atomic-size effects, charge–charge,charge–dipole and dipole–dipole interactions as well as covalent bond bending andstretching. Predictions are made for the elastic constants as a function of density andtemperature, the generalized stacking fault energy and the low-index surface energies.