Electronic and magnetic properties of thin ferromagnetic films

¹ Institut für Theoretische Physik B, Technische Universität Clausthal and Sonderforschungsbereich 126, Clausthal/Göttingen, D-3392 Clausthal-Zellerfeld, West Germany
² Academy of Mining and Metallurgy, Krakow, Poland

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.

Résumé

Des calculs SCF portant sur des films ferromagnétiques formées de couches ordonées de fer recouverts ou non de palladium ont été effectués. Ces calculs utilisent la théorie de la fonctionnelle de la densité (avec extensions relativistes) au moyen de laquelle le problème à N electrons est ramené à un problème à un electron. Ici, la version relativiste de la méthode FLAPW de Freeman et al. [3] est utilisée. Les champs hyperfins ont été calculés, avec, de plus, l’energie d’anisotropie magnétique pour une monocouche de fer(001).