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000052857 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000052857 1001_ $$0P:(DE-Juel1)VDB37182$$aMokrousov, Y.$$b0$$uFZJ
000052857 245__ $$aMagnetic Anisotropy Energies of Metal-Benzene Sandwiches
000052857 260__ $$aNew York, NY$$bWiley$$c2006
000052857 300__ $$a3208 - 3213
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000052857 440_0 $$015782$$aInternational Journal of Quantum Chemistry$$v106$$x0020-7602
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000052857 520__ $$aWe report on ab initio calculations of the electronic and magnetic properties of metal-benzene sandwiches M-n(C6H6)(m) (M = V, Nb, Ta) and infinite wires, obtained by an infinite repetition of metal-benzene half-sandwiches, based on the density functional theory (DFT) in the generalized gradient approximation (GGA). Because of the increasing influence of the spin-orbit interaction on the magnetic properties, as going from V to Ta, a significant increase of the magnetic anisotropy energy (MAE) in the molecules is observed. In particular, an infinite Nb-benzene wire is predicted to change its ballistic conductance upon changing of magnetization direction (ballistic anisotropic magnetoresistance). The origin of the peculiar magnetic properties of the molecules is analyzed, and new possible technological applications are proposed. (c) 2006 Wiley Periodicals, Inc.
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000052857 65320 $$2Author$$abenzene sandwiches
000052857 65320 $$2Author$$aelectronic and magnetic structure
000052857 65320 $$2Author$$amagnetic anisotropy
000052857 65320 $$2Author$$aanisotropic magnetoresistance
000052857 7001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b1$$uFZJ
000052857 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, G.$$b2$$uFZJ
000052857 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b3$$uFZJ
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