Systematic ab initio study of the electronic properties of different pure and mixed systems formed by Cu and Ag

We present a theoretical study of the electronic properties of systems formed by Ag and Cu (i.e. fcc bulk material, free standing multilayers and small clusters) either pure or compounds. Different simulations methods within the Hohenberg–Khon–Sham formalism are adopted. For bulk materials and layered structures we use the full potential linearized-augmented-plane-wave method and LCAO is adopted for small clusters. The purpose of this study is twofold. First, it provides a systematic description of the evolution of the electronic charge with the increase of the dimensionality of the system and with the change of the composition. Second, it supplies information on the validity of local and gradient-corrected exchange potentials when using different solutions of the one-particle Schrödinger equations. Results on other relevant inputs of the simulations, like grid spacing and k sampling, are also reported.