Thin-film layered systems of Fe/Cr(001) type were quantitatively investigated. The Cr adatoms on the Fe(001) surface and Fe adatoms on the Cr(001) surface favored hollow sites as their adsorption sites. The adsorption energies were 4.25 and 3.22eV for each system and the surface diffusion energy barriers were calculated to be 0.99eV for Cr/Fe(001) and 1.74eV for Fe/Cr(001). The Cr adatoms exhibited a strong antiferromagnetic phase on the Fe substrate with their spins aligned in the opposite direction to the magnetic moment of the Fe substrate, while the magnetization of ferromagnetic Fe atoms was weakened with adsorption onto the Cr substrate. During the surface diffusion process, the energy states of 3d electrons in the adatom shifted towards higher levels, which corresponded to overcoming the energy barrier in both systems.

Electronic Structures and Atomic Surface Diffusion in Cr/Fe(001) and Fe/Cr(001) Systems - First-Principles Study. H.Choi, S.C.Yi, Y.C.Chung: Japanese Journal of Applied Physics, 2008, 47, 5076-8