Application of Surface Ab Initio Methods to Studies of Electronic Structure and Atomic Configuration of Interfaces in Metallic Materials

Abstract

Surface ab initio electronic structure methods are reviewed and their application to studies of electronic and atomic structure of interfaces in metallic materials is discussed. Examples presented here are electronic structure of the Σ = 5(210)/[001] tilt grain boundary in tungsten, magnetic moments at the Σ = 5(310)/[001] tilt grain boundary in iron, and magnetic behaviour of Ru and Rh overlayers at the Ag(001) substrate. Versatility and generalization of the Green's function method to include also compositionally disordered systems is emphasized. At the same time it is argued that, depending on the character of the problem, simpler methods such as central force many-body potentials may be sufficient for description and understanding of many phenomena in metallic systems but they have to be linked synergistically with first-principles methods and with experiments.