Berlin 2008 – scientific programme

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DS: Fachverband Dünne Schichten

DS 18: Poster: Towards Molecular Spintronics, Organic Thin Films, Optical Layers, Vibrational Spectroscopy, Tayloring organic interfaces

DS 18.11: Poster

Tuesday, February 26, 2008, 14:30–19:30, Poster A

All-electron calculations of spin-polarized transport through molecules — •Daniel Wortmann, Nicolae Atodiresei, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany

The magneto-resistive effects and coupling between an electron current and the magnetisation in planar junctions is a highly developed field and forms the basis of the field of spintronics and magnetoelectronics. The experimental and theoretical studies of related effects in molecular junctions is still at its infancy. We investigate a model system of a magnetic cobaltocene molecule sandwiched between Ni(111) surfaces by carrying out ab initio density functional theory (DFT) calculations of the spin-depended transmission. The calculations of electron transport through molecules in linear response became nearly a standard for the popular gold electrodes. Our all-electron full-potential transport code is ideally suited to treat as well more complex materials and relativistic effects as well as non-collinear magnetic structures are included. Support by the DFG-SPP 1243 is gratefully acknowledged.