Surface Relaxation Influenced by Surface States

A detailed theoretical investigation of the relaxation of the simple metal surface Al(100) is presented. We show the influence of electronic surface states in this context. The sign and magnitude of the relaxation of the topmost atomic layers is mainly determined by the rearrangements of the surface state charge. The degree of surface relaxation convergence, with respect to the number of slab layers, is determined by the location of the surface state band relative to bulk bands.