Dresden 2003 – scientific programme

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MA: Magnetismus

MA 26: Elektronentheorie

MA 26.3: Talk

Thursday, March 27, 2003, 15:45–16:00, HSZ/401

LMTO Green Function approach for the ab initio calculation of the optical and magnetooptical properties of solids. — •Stanislav Chadov, Alexander Perlov, and Hubert Ebert — Physikalische Chemie, Lüdwig Maximilians Universität München, Butenandtstrasse 5-13, D-81377 München, Germany

An approach for the calculation of the optical and magnetooptical properties of solids based on the one-particle Green Function introduced by Huhne and Ebert [1] and Szunyogh and Weinberger [2] is applied on the basis of the LMTO method. The advantage of the energy independent basis functions is explicitly taken into account which gives rise to the dramatic acceleration of the calculations in comparison with the standard KKR scheme. At the same time the approach keeps all advantages of the more accurate KKR scheme as the possibility to account both for many-body effects and disorder effects in terms of the nonlocal energy dependent self energy. Preliminary results based on a simplified method for the Brillouin zone integration shows in the case of Fe and Ni good agreement with the standard methods for optical calculations based on the wave function formalism.

1. T. Huhne, H. Ebert, Phys. Rev. B 60, 12982 (1999).
2. L. Szunyogh, P. Weinberger, J. Phys.: Condensed Matter 11, 10451 (1999).