First-principles study of structural and dynamical properties of As overlayers on InP(110)

A first-principles study, using a linear-response approach based on the pseudopotential method and the local density functional scheme, has been carried out for the structural and dynamical properties of As overlayers on InP(1?1?0). Computations have been performed for two structural models: epitaxially continued layer structure and an exchange-reacted structure. For both structural models, we find several characteristic phonon modes in the bulk acoustic-optical gap region. These results have allowed us to provide a critical assessment of the previously reported dynamical properties of this system obtained from the application of a bond charge model.NRC publication: Ye