Band structure of surface states and resonances for clean Cu(1 1 0) surface

Abstract

We have used the layer KKR method to calculate the Shockley and Rydberg surface states and resonances for Cu(1 1 0) for a given model of the surface potentials. This method has not been used before to predict all of the surface band structure for the energy range from the bottom of the conduction band to ∼7 eV above the vacuum level. The previous methods that used only local electron interactions in ab initio calculations could not produce the Rydberg surface barrier bands while those relying on nearly-free-electron parameterisation of bands could not deal with d-bands.