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DF: Fachverband Dielektrische Festkörper

DF 9: Poster I - Biomagnetism, FePt Nanoparticles, Magnetic Particles/Clusters, Magnetic Materials, Magnetic Semiconductors, Half-metals/Oxides, Multiferroics, Topological Insulators, Spin structures/Phase transitions, Electron theory/Computational micromagnetics, Magnetic coupling phenomena/Exchange bias, Spin-dependent transport, Spin injection/spin currents, Magnetization/Demagnetization dynamics, Magnetic measurement techniques

DF 9.63: Poster

Dienstag, 27. März 2012, 12:15–15:15, Poster A

Magnetic and transport properties of a series of dinucklear Nickel(II) complexes — •Claudia Loose¹, Torsten Hahn¹, Jens Kortus¹, Jochen Lach², and Berthold Kersting² — ¹TU Bergakademie Freiberg, Fakultät für Chemie und Physik — ²TU Leipzig, Fakultät für Chemie und Mineralogie

Using first-principle density functional theory (DFT) we examined four different dinucklear Nickel(II) complexes [1] in order to obtain the electronic and magnetic structure with a special focus on spin-dependent transport through these molecules.

We compare results from different exchange correlation functionals (PBE/B3LYP) as implemented in two different packages (NRLMOL/ORCA). Furthermore we investigate the transport properties of those complexes using methods of the non equilibrium Green's function formalism (NEGF).

[1] Coord. Chem. Rev. 253 (2009) 2244 - 2260