FeCoCp<sub>3</sub> Molecular Magnets as Spin Filters
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Abstract
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 atom stacked between three cyclopentadienyl rings, which
presents a large magnetic anisotropy and a <i>S </i>= 1. These figures are superior to other
molecules with the same transition metal and improves the spin-filtering
capacities of the molecule. Nonequilibrium 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