Detailed features of the surface electronic states of K/Cu(111) by density functional theory

Abstract

The surface states generated by the adsorption of a full monolayer of K on Cu(111) are obtained by the embedding method within density functional theory. Their energy dependence is accounted for as function of the surface parallel wave vector and is connected to the spatial distribution of the electronic charge computed at special points in the two-dimensional Brillouin zone. Thanks to the description of a truly semi-infinite substrate within the adopted framework, the elastic linewidth of the surface states is determined with great accuracy and is shown to reflect the different degrees of hybridization of such states with the surface projected bulk bands. © 2010 The American Physical Society.