Current-induced forces in atomic-scale conductors

Abstract

We present a self-consistent tight-binding formalism to calculate the forces on individual atoms due to the flow of electrical current in atomic-scale conductors. Simultaneously with the forces, the method yields the local current density and the local potential in the presence of current flow, allowing a direct comparison between these auantities. The method is applicable to structures of arbitrary atomie geometry and can be used to model current-induced mechanical effects in realistic nanoscale junctions and wires. The formalism is implemented within a simple ls tight-binding model and is applied to two model structurest atomie chains and a nanoscale wire containing a vacancy.