STRUCTURE AND VIBRATIONS OF THE VICINAL COPPER(211) SURFACE

We report a first-principles theoretical study of the surface relaxati on and lattice dynamics of the Cu(211) surface using the plane-wave ps euodopotential method. We find large atomic relaxations for the first several atomic layers near the step edges on this surface, and a subst antial step-induced renormalization of the surface harmonic force cons tants. We use the results to study the harmonic fluctuations around th e equilibrium structure and identify three new step-derived features i n the zone-center vibrational spectrum. Comparisons of these results w ith previous theoretical work and with experimental studies using inel astic He-atom scattering are reported. [S0163-1829(98)05012-7].