Stability and Schottky barrier of silicides: First-principles study

Using first-principles calculations, we explain why some metal atoms such as Ni produce bulk silicides and the others like Au never produce silicides, why silicides with some stoichiometry are difficult to grow on Si substrate, and why Schottky barrier for electrons simply decreases as the Si ratio in silicides increases. It is shown that the key origins to answer these questions are the electron transfer from Si-p to metal-atom-d orbitals and the energy losses by the elastic strain and the bond-breaking at the interface.