Electronic and magnetic properties of thin ferromagnetic films

Abstract

We have carried out self-consistent calculations on single and few- layer films of ferromagnetically ordered iron metal with and without Pd overlayers. The calculations are based on the (relativistically extended) density functional theory of Hohenberg, Kohn and Sham [1,2] by means of which the N-electron problem of the system in question can be mapped onto a one-electron problem. The latter consists in Dirac-type one-particle equations which have to be solved self-consistently. In the present study this has been achieved by employing a relativistic version of the FLAPW method of Freeman et al. [3]. This method has proved to yield the most accurate solutions to the one-particle equations. Hence, also hyperfine fields can reliably be determined within that scheme, at least in principle. We have, in addition, calculated the magnetic anisotropy energy for a Fe(001) monolayer.