Multilayer Relaxation of Interlayer Registry and Spacing at High-Index Metal Surfaces

Abstract

Oscillatory multilayer relaxation of both interlayer spacing and registry at certain high-index metal surfaces is predicted via minimization of a simple model for the total energy of a semi-infinite crystal. Results for the (210) and (211) surfaces of bcc and fcc simple metals indicate that the relaxation parallel to the surface plane moves the surface layers toward more symmetrical configurations with respect to adjacent layers.