First-principles interatomic potentials for transition-metal surfaces

Abstract

The first-principles generalized pseudopotential theory of bulk transition-metal interatomic potentials is extended to surfaces by transforming the total-energy functional to a local-environment representation in which both the volume term and the multiion potentials are modulated by local averages of the electron density or the density of states. The theory encompasses and goes beyond simple embedded-atom schemes by including the angular forces necessary to treat the central bcc metals. Applications to the vacancy-formation and free-surface energetics of Cu and Mo are discussed.