Image potential and field states at Ag(100) and Fe(110) surfaces

Abstract

By combining the first-principles concept based on the density functional theory with a model vacuum potential, we calculate image potential states and analogous ones in the presence of an electric field applied on a nonmagnetic Ag(100) surface and a magnetic Fe(110) surface. Our investigations are based on the Green-function embedding technique, which allows us to treat a truly semi-infinite surface and whence yields a continuum of bulk states. This turns out to be of crucial importance in order to investigate the qualitative difference between localized image or field states located in a band gap of the substrate and states in resonance with bulk states present at the same energies. This difference leads to remarkable changes in the binding energy versus field dispersion of the states. Furthermore, we show that in the case of the Fe(110) surface, the calculated magnetic exchange splitting increases with the electric field and is also modified by the transition from field states to surface resonance states.