Modelling of surfaces. I. Monatomic metallic surfaces using equivalent crystal theory

Abstract

We present a detailed description of equivalent crystal theory, focusing on its application to the study of surface structure. While the emphasis is on the structure of the algorithm and its computational aspects, we also present a comprehensive discussion on the calculation of surface energies of metallic systems with equivalent crystal theory and other approaches. Our results are compared to experiment and other semi-empirical as well as first-principles calculations for a variety of fcc and bec metals.