New Approach to Calculation of Total Energies of Solids with Defects: Surface-Energy Anisotropies

Abstract

A simple method is proposed to calculate total energies of solids with lattice defects. Lattice-defect energies are determined via perturbation theory on a crystal whose lattice constant is chosen optimally. The method is applied to the computation of surface energies of a series of transition metals as a function of surface orientation. An inverse correlation between surface-atom density and surface energy per surface atom is obeyed in every case, although electronic rearrangement effects are significant. Good agreement is obtained with available experimental and theoretical results.