Dimensionality and size effects in simple metals

Abstract

A detailed discussion of quantum-size effects and the dimensionality in simple (s-p bonded) metals is presented by using aluminum as a prototype. The density of states, work function, surface energy, surface relaxation, and subband energies are calculated for films of varying thicknesses. Oscillatory variations of various physical properties correlate well with the surface charge density which itself varies with the film thickness. All calculations are performed using the self-consistent pseudopotential method and the planarly averaged one-dimensional potential generated from it. Total-energy calculations and forces on various atomic planes lead to important conclusions about surface relaxation. © 1986 The American Physical Society.