First-principles study of surface phonons on the AlN(110) surface

摘要

Using a linear-response approach based on the pseudo-potential method and the local density functional scheme, we have performed calculations of the atomic and dynamical properties of the (110) surface of the cubic phase of AlN. Surface localised modes are found with energies below and above the bulk spectrum, as well as in the acoustic-optical and optical-optical gap regions. The first-principles results are compared with results obtained from the application of an empirical adiabatic bond-charge model, providing an assessment of the latter scheme.