TY  - JOUR
AU  - Mokrousov, Y.
AU  - Atodiresei, N.
AU  - Bihlmayer, G.
AU  - Blügel, S.
TI  - Magnetic Anisotropy Energies of Metal-Benzene Sandwiches
JO  - International Journal of Quantum Chemistry
VL  - 106
SN  - 0020-7602
CY  - New York, NY
PB  - Wiley
M1  - PreJuSER-52857
SP  - 3208 - 3213
PY  - 2006
N1  - Record converted from VDB: 12.11.2012
AB  - We 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000241642400022
DO  - DOI:10.1002/qua.21139
UR  - https://juser.fz-juelich.de/record/52857
ER  -