Ab initiostudy of Co and Ni under uniaxial and biaxial loading and in epitaxial overlayers

Abstract

A detailed theoretical study of structural and magnetic behaviors of cubic cobalt and nickel along the bcc-fcc (Bain) transformation paths as well as of hcp cobalt and nickel loaded uniaxially along the [0001] direction at various atomic volumes is presented. The total energies are calculated by spin-polarized full-potential linearized augmented plane-wave method within the generalized gradient approximation and are displayed in contour plots as functions of tetragonal or hcp $c/a$ ratio and atomic volume; the borderlines between the ferromagnetic and nonmagnetic phases are shown. Stability of possible ferromagnetic phases of bcc nickel is analyzed. The calculated contour plots are used to explain and predict the lattice parameters and magnetic states of tetragonal and hcp cobalt and nickel overlayers on various (001) or (111) substrates, respectively. In case of tetragonally deformed structures, the stresses needed to keep the thin films coherent with the substrates are also determined and all Co and Ni overlayers on (001) cubic substrates are predicted to be ferromagnetic. The agreement of available experimental data for Co and Ni overlayers with the results of bulk calculations is remarkable and suggests that the geometrical effect of the substrate, i.e., imposing the lattice dimensions of the substrate in the plane of the film to the film material, is one of the most important factors determining the structure and properties of the film. In this way, the lattice parameters of Co and Ni overlayers may be very well understood in terms of properties of appropriately deformed bulk Co and Ni.