Ab initio study of the stability of X (X=Cr, Nb, Ag) ultra-thin layers on Cu(001)

Full potential Linearized Plane Waves method within the framework of the generalized gradient approximation is applied to study X/Cu(001) (X=Cr, Nb, Ag) layered structures. Self-consistent total energy calculations are carried out to determine the energetics and growth modes of different X/Cu(001) systems: interdiffusion, monolayer, bilayer, trilayer, and island formations. Ideal works of separation and the resulting interfacial energies are estimated for the Cr/Cu, Nb/Cu and Ag/Cu layered structures. The obtained results, which are compared with previously published experimental and theoretical data, show that Ag and Nb elements have quite different behavior than Cr.