Berlin 2012 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 32: Transport: Nanoelectronics III - Molecular Electronics 1
TT 32.7: Talk
Wednesday, March 28, 2012, 16:45–17:00, BH 334
Spin-polarized transport through single molecules: insight from theory — •Alexei Bagrets1,2 and Ferdinand Evers2,3 — 1Steinbuch Center for Computing, Karlsruher Institut für Technologie (KIT), Germany — 2Institut für Nanotechnologie, KIT, Germany — 3Institut für Theorie der Kondensierten Materie, KIT, Germany
In this talk, a short overview will be given on our recent advances in DFT modeling of spin-polarized electron transport across single molecules bridged between magnetic reservoirs. In particular, we will discuss implementation of the non-equilibrium Green’s function formalism, where efficient absorbing boundary conditions encoded into self-energy function are extended to account for the spin-polarized electronic structure of magnetic electrodes. We will demonstrate an ability, within our approach, to treat a variety of different magnetic configurations (e.g. nano-scale domain walls) which could appear when a molecule with few spin-centers (d-ions) is brought in contact with a magnetic surface and a tip of the spin-polarized-STM. Recent experiments [1,2] on spin-transport and magnetoresistance effect observed in hydrogen-phtalocyanine STM molecular junctions will be discussed in detail.
S. Schmaus, A. Bagrets, Y. Nahas, T. K. Yamada, A. Bork, M. Bowen, E. Beaurepaire, F. Evers, W. Wulfhekel, Nature Nanotechnology 6, 185 (2011).
A. Bagrets, A. Jaafar, S. Schmaus, M. Alouani, W. Wulfhekel, F. Evers, preprint (2011)