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Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 40: Spin Effects in Molecules at Surfaces (jointly with DS, MA)

O 40.2: Talk

Wednesday, March 13, 2013, 09:45–10:00, H23

Density Functional Investigation of a Phthalocyanine Based Spin Transfer Material — •Rico Friedrich1, Susi Lindner2, Torsten Hahn1, Claudia Loose1, Martin Knupfer2, and Jens Kortus11TU Bergakademie Freiberg, Freiberg, Germany — 2IFW Dresden, Dresden, Germany

Interfaces were found to be of outstanding importance for electronic and spin transfer purposes especially in molecular spintronics [1]. Recently it has been demonstrated that an organic interface purely made from metal phthalocyanines namely manganese phthalocyanine (MnPc) and perfluorinated cobalt phthalocyanine (F16CoPc) exhibits a charge and spintransfer at the interface between both molecules [2]. In this talk we present a systematic theoretical investigation of the phthalocyanine based dimer MnPcδ+/F16CoPcδ− within density functional theory framework. For all considered stackings a charge transfer from MnPc to F16CoPc is observed which outlines this behavior as an intrinsic property of the molecular pair. In addition a ferromagnetic coupling (S=2) of the molecular magnetic moments within the dimer is always observed due to 90 superexchange and direct exchange contributions. The comparison of the calculated absorption spectra of the geometrical arrangements to the experimentally recorded electron energy-loss spectrum strongly indicates the β-geometry to be preferred over all others. Only for this geometry an experimentally observed excitation around 0.6 eV is reproduced by the calculation.

[1] S. Sanvito, Nature Physics 6, 562, (2010).

[2] S. Lindner et al., Phys. Rev. Lett. 109, 027601, (2012).

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