Self-consistent method for the calculation of surface electronic structure and its application to Cu(110)

Abstract

We develop a real-space method for the calculation of surface electronic structure. The approach is based on the linear muffin-tin orbitals and recursive Green’s-function methods and can achieve self-consistency efficiently. As an application, the local density of states of Cu(110) atoms is calculated. The charge transfer between layers close to the surface is presented. We also derive the work function, which is in good agreement with experimental values.