Ab initio simulations of structural dependence of the magnetic properties of metallic nickel

Abstract

Results of first-principles calculations of the atomic and electronic structures of the quasi two-dimensional structures of nickel in the ferromagnetic state are reported. The following data on the electronic and atomic structures of the layered structures with different numbers of layers was presented: the total energy, densities of states at the Fermi level, shift of the bands with opposite spin orientations, total magnetization. It is shown that the magnetization of the layered system increases with decreasing the number of layers in a nickel slab.