Diffusion constant of ga, in and as adatoms on gaas (001) surface: molecular dynamics calculations

A valence force field to reproduce both the phonon dispersion curves of crystalline GaAs and first principle derived interaction energies of Ga, In and As adatoms on GaAs (001) surface has been optimized. Calculations of diffusion constant of Ga, In and As atoms on the GaAs surface have been performed by molecular dynamics classical trajectory simulations.