title: Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies.
abstract: Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists 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 and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.
authors.affiliation: Materials Theory and Simulation Laboratory, Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, 138632, Singapore.
authors.forename: Paulo Sergio
authors.initials: PS
authors.lastname: Branicio
authors.forename: José Pedro
authors.initials: JP
authors.lastname: Rino
authors.forename: Chee Kwan
authors.initials: CK
authors.lastname: Gan
authors.forename: Hélio
authors.initials: H
authors.lastname: Tsuzuki