AB-INITIO CALCULATION OF PHONONS IN GAP(110) AND INAS(110) AND TRENDSWITHIN III-V(110) SURFACES

The plane-wave pseudopotential approach based on the density-functiona l theory together with the slab supercell method has been applied to d etermine the surface phonons of GaP(110) and InAs(110). We have calcul ated and analyzed the phonon dispersion curves along high-symmetry lin es of the surface Brillouin zone by means of an ab initio linear-respo nse formalism. The obtained phonon spectra are in excellent agreement with the results of previous theoretical studies and with data from hi gh-resolution electron-energy-loss spectroscopy and inelastic He-atom scattering. Furthermore, we work out chemical trends concerning the dy namical properties of several III-V(110) surfaces. (C) 1997 Elsevier S cience B.V.