Berlin 2012 – scientific programme

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MA: Fachverband Magnetismus

MA 4: Spin-dependent Transport Phenomena

MA 4.11: Talk

Monday, March 26, 2012, 12:15–12:30, H 1012

Calculation of Fermi surfaces and Elliott-Yafet parameter from first principles — •B. Zimmermann, S. Heers, N. H. Long, Y. Mokrousov, P. Mavropoulos, and S. Blügel — Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

The knowledge of the Fermi surface (FS) is crucial for the understanding of many properties of metals. For example, spin-dependent electron transport phenomena are determined by the electronic structure of a material in the vicinity of its FS. In the first-principles Korringa-Kohn-Rostoker (KKR) Green-function method [1], the band structure is determined by the zeros of the determinant of the non-hermitian KKR matrix, det(M(k,E))=0. Many k-points are required to obtain an accurate description. Here, we report on the implementation of a tetrahedron method within the KKR framework in which the spin-orbit interaction has been included. Our approach is based on an interpolation of the complex eigenvalues of M at a fixed energy E=E_F instead of an interpolation of E(k). This allows for a fast and accurate calculation of complex FSs of slab and bulk systems. As an application of the method, we investigate the Fermi-surface topology and the Elliott-Yafet spin-mixing parameter of 5d transition metals.

We acknowledge funding under DFG project MO 1731/3-1 and HGF-YIG program VH-NG-513.

[1] N. Papanikolaou, R. Zeller, P. H. Dederichs, J. Phys.: Condens. Matter 14, 2799 (2002).