STRUCTURE AND VIBRATIONS OF THE VICINAL COPPER(211) SURFACE

Citation
Cy. Wei et al., STRUCTURE AND VIBRATIONS OF THE VICINAL COPPER(211) SURFACE, Physical review. B, Condensed matter, 57(16), 1998, pp. 10062-10068
Citations number
18
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
57
Issue
16
Year of publication
1998
Pages
10062 - 10068
Database
ISI
SICI code
0163-1829(1998)57:16<10062:SAVOTV>2.0.ZU;2-A
Abstract
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].