Structure and vibrations of the vicinal copper (211) surface
Abstract
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.
- Publication:
-
Physical Review B
- Pub Date:
- April 1998
- DOI:
- 10.1103/PhysRevB.57.10062
- arXiv:
- arXiv:cond-mat/9712071
- Bibcode:
- 1998PhRvB..5710062W
- Keywords:
-
- 68.35.Bs;
- 68.35.Ja;
- 79.60.Bm;
- Structure of clean surfaces;
- Surface and interface dynamics and vibrations;
- Clean metal semiconductor and insulator surfaces;
- Condensed Matter - Materials Science
- E-Print:
- 6 Pages RevTex, 7 Figures in Postscript