Recent Progress in First Principles Investigations of Magnetism of Surfaces and Thin Films

The present state of the art of theoretical studies of magnetism in artificial low dimensional transition metal materials, e.g., surfaces, overlayers and multilayers, is reviewed here by means of some illustrative examples. Strong magnetic moment enhancements are found for Fe, Co and Ni atoms at surfaces or interfaces contacting with inert substrates. By contrast, the spin polarization is strongly frustrated in systems with strong hybridization, which usually leads to more complex antiferromagnetic ground states. As a major progress for first principles determination of the magneto-crystalline anisotropy, the state tracking and the torque approaches enable us to obtain very stable and reliable results of the MCA energy and other subsequent effects such as magnetostriction. The x-ray magnetic circular dichroism and its application for determination of spin, orbital and dipole moments at surfaces and interfaces are also discussed.