Magnetism and work function of Ni-Cu alloys as metal gates

Abstract

The magnetism and work function of pure Ni(001) and Ni-Cu slab alloys were investigated using first-principles methods based on density functional theory. The calculated results reveal that both magnetic moments and work functions of the alloys depend strongly on the surface orientation, but hardly on the distribution of doped Cu atoms for a given surface orientation. It is found that the doped Cu atoms have evident influence on the magnetic moment of Ni-Cu slabs, and the average magnetic moment of Ni atoms for Ni-Cu alloys decreases with increasing concentration of Cu atoms. Moreover, it is observed that the work function of Ni(001) is insensitive to the supercell thickness and the inner concentration of Cu atoms. In the meantime, the spin polarization is found to have an obvious role on the work function of the Ni-Cu alloys, which may give a new way to modulate the work function of the metal gate.