Ab initio calculation of phonons in semiconductor surfaces

Abstract

The plane-wave pseudopotential approach to the density-functional theory together with the slab supercell method has been applied to determine the structural and dynamical properties of semiconductor surfaces. We compare the atomic equilibrium geometry and the phonon dispersion curves for the (110) surfaces of several III-V-compounds and investigate their hydrogen covered surfaces. Moreover, we discuss the systems Si(111):H-(1×1) and Si(111):Ga-(√3×√3)R30°. Our results are in good agreement with all available experimental data.