Structure and vibrations of the vicinal copper (211) surface

We report a first-principles theoretical study of the surface relaxation and lattice dynamics of the Cu(211) surface using the plane-wave pseuodopotential method. We find large atomic relaxations for the first several atomic layers near the step edges on this surface, and a substantial step-induced renormalization of the surface harmonic force constants. We use the results to study the harmonic fluctuations around the equilibrium structure and identify three new step-derived features in the zone-center vibrational spectrum. Comparisons of these results with previous theoretical work and with experimental studies using inelastic He-atom scattering are reported. [S0163-1829(98)05012-7].