Dresden 2003 – scientific programme

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MA: Magnetismus

MA 26: Elektronentheorie

MA 26.5: Talk

Thursday, March 27, 2003, 16:15–16:30, HSZ/401

Theoretical investigation on the magnetic and spectroscopic properties of free Fe clusters — •Hubert Ebert¹ and Ondrej Sipr² — ¹Physikalische Chemie, Lüdwig Maximilians Universität München, Butenandtstrasse 5-13, D-81377 München — ²Institute Of Physics, Cukrovarnicka 10, 162 53 Prague, Czech Republic

We have used the fully relativistic KKR-method to study the magnetic properties of free Fe clusters. For these clusters an unrelaxed bcc-like structure with full atomic shells has been assumed. With increasing cluster size the spin and orbital magnetic moments of the atoms in the core of the cluster rapidly adopt the bulk values. Only the outer most 2-3 atomic shells have magnetic moments that are substantially enhanced compared to the bulk values. This behaviour is very similar to that found before for the (001)-surface of Fe. In addition one finds that the spin-orbit induced orbital magnetic moments of inequivalent atoms within a shell differ slightly. Complementary to this investigation the X-ray absorption spectra of the Fe clusters have been calculated. The corresponding results for the magnetic circular dichroism (MCXD) will be presented and discussed in connection with the underlying magnetic ground state properties