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000058930 084__ $$2WoS$$aNanoscience & Nanotechnology
000058930 084__ $$2WoS$$aMaterials Science, Multidisciplinary
000058930 084__ $$2WoS$$aPhysics, Applied
000058930 1001_ $$0P:(DE-HGF)0$$aMokrousov, Y.$$b0
000058930 245__ $$aThe interplay of structure and spin-orbit strength in the magnetism of metal-benzene sandwiches: from single molecules to  infinite wires
000058930 260__ $$aBristol$$bIOP Publ.$$c2007
000058930 300__ $$a495402
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000058930 440_0 $$04475$$aNanotechnology$$v18$$x0957-4484
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000058930 520__ $$aBased on first-principles density functional theory calculations, we explore the electronic and magnetic properties of experimentally producible sandwiches and infinite wires made of repeating benzene molecules and transition-metal atoms of V, Nb, and Ta. We describe the bonding mechanism in the molecules and in particular concentrate on the origin of magnetism in these structures. We find that all the considered systems have sizable magnetic moments and ferromagnetic spin ordering, with the single exception of the V(3)Bz(4) molecule. By including the spin-orbit coupling into our calculations we determine the easy and hard axes of the magnetic moment, the strength of the uniaxial magnetic anisotropy energy (MAE), relevant for the thermal stability of magnetic orientation, and the change of the electronic structure with respect to the direction of the magnetic moment, important for spin-transport properties. While for the V-based compounds the values of the MAE are only of the order of 0.05-0.5 meV per metal atom, increasing the spin-orbit strength by substituting V with heavier Nb and Ta allows one to achieve an increase in anisotropy values by one to two orders of magnitude. The rigid stability of magnetism in these compounds together with the strong ferromagnetic ordering makes them attractive candidates for spin-polarized transport applications. For a Nb-benzene infinite wire the occurrence of ballistic anisotropic magnetoresistance is demonstrated.
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000058930 7001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b1$$uFZJ
000058930 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, G.$$b2$$uFZJ
000058930 7001_ $$0P:(DE-HGF)0$$aHeinze, S.$$b3
000058930 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b4$$uFZJ
000058930 773__ $$0PERI:(DE-600)1362365-5$$a10.1088/0957-4484/18/49/495402$$gVol. 18, p. 495402$$p495402$$q18<495402$$tNanotechnology$$v18$$x0957-4484$$y2007
000058930 8567_ $$uhttp://dx.doi.org/10.1088/0957-4484/18/49/495402
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000058930 9141_ $$y2007
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000058930 9201_ $$0I:(DE-Juel1)VDB781$$d31.12.2010$$gIFF$$kIFF-1$$lQuanten-Theorie der Materialien$$x0
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