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arXiv: 1504.07282
handle: 10261/131675 , 11336/6153
Metallorganic molecules have been proposed as excellent spin filters in molecular spintronics because of the large spin-polarization of their electronic structure. However, most of the studies involving spin transport, have disregarded fundamental aspects such as the magnetic anisotropy of the molecule and the excitation of spin-flip processes during electron transport. Here, we study a molecule containing a Co and an Fe atoms stacked between three cyclopentadienyl rings that presents a large magnetic anisotropy and a S=1. These figures are superior to other molecules with the same transition metal, and improves the spin-filtering capacities of the molecule. Non-equilibrium Green's functions calculations based on density functional theory predict excellent spin-filtering properties both in tunnel and contact transport regimes. However, exciting the first magnetic state drastically reduces the current's spin polarization. Furthermore, a difference of temperature between electrodes leads to strong thermoelectric effects that also suppress spin polarization. Our study shows that in-principle good molecular candidates for spintronics need to be confronted with inelastic and thermoelectric effects.
Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Filters, Molecules, Spin, https://purl.org/becyt/ford/1.3, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), https://purl.org/becyt/ford/1
Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Filters, Molecules, Spin, https://purl.org/becyt/ford/1.3, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), https://purl.org/becyt/ford/1
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