<i>Ab initio</i>calculation of surface phonons in GaAs(110)

Abstract

We have investigated the dynamics of the relaxed GaAs(110) surface using an ab initio linear-response approach in the framework of density-functional theory. The relaxation geometry was found by minimizing the total energy with the help of the Hellmann-Feynman forces. In terms of the electronic ground-state properties we have calculated the full phonon dispersion of GaAs(110) along high symmetry lines of the surface Brillouin zone by means of a self-consistent first-order perturbation scheme without any adjustable parameters. Our results are in excellent agreement with all available experimental data.