Ab initio calculation of Ag monolayer adhesion on BaTiO3 (100) surfaces

We use ab initio plane waves ultrasoft pseudopotential method to investigate monolayer of Ag deposited on the BaTiO3 (100) surface. Both BaO- and TiO2-terminated substrates are considered and the atomic configurations of Ag/BaTiO3 interface have been fully relaxed. It is found that the O site on TiO2-terminated surface is more favorable for Ag monolayer adsorption than the BaO site on BaO-terminated surface. The main impetus for the stability of the preferred binding sites is the close proximity of Ag atoms to oxygen atoms.