An SEGF study of the Rh(001) surface.

Abstract

A self-consistent study of Rh(001) has been performed using the surface embedded Green function method. Calculations have been performed by embedding a three-layer slab onto a bulk rhodium substrate. The calculated work function and surface core level shifts are in good agreement with other theoretical work. Additionally, bulk band structures have been calculated, and the projected bulk band structure has been constructed. Densities of states have also been calculated in order to identify surface states and surface resonances. In addition to a contour plot of the total charge density, charge densities have been plotted for several of the surface states.