Surface phonons on Pb(111)

We present an ab initio study of the lattice dynamics of the Pb(111) surface. The calculations were carried out within the density-functional theory using a linear response approach in the mixed-basis pseudopotential representation. We observe a rich spectrum of surface localized modes, and make a detailed assignment to measured modes in a recent helium-atom scattering experiment. We find that the inclusion of spin–orbit coupling considerably softens the phonon spectrum of the surface, thereby improving the agreement with experiment significantly.