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MA: Fachverband Magnetismus

MA 9: Surface Magnetism II

MA 9.6: Talk

Monday, March 23, 2009, 16:30–16:45, HSZ 403

Self-interaction correction in Gd(0001): Surface state and magnetic structure — •Hossein Mirhosseini, Arthur Ernst, and Jürgen Henk — Max Planck Institute of Microstructure Physics, Halle, Germany

A treatment of on-site electronic correlations beyond the local spin-density approximation is essential for the correct description of the electronic and magnetic properties of 4f-electron systems. Instead of the LDA+U method, we applied the self-interaction correction (SIC) to paradigmatic Gd(0001). The first-principles calculations were performed within the relativistic Korringa-Kohn-Rostoker framework.

The hybridization of the localized 4f-majority states—which have to be SI corrected—with the itinerant d-electrons has a sizable effect on the dispersion of the spin-orbit split surface state and on the magnetic properties (e. g. structure and critical temperature). The Slater-Janak transition-state approximation improves the overall agreement with experiment significantly, as compared to SIC.