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@ARTICLE{Mokrousov:52857,
      author       = {Mokrousov, Y. and Atodiresei, N. and Bihlmayer, G. and
                      Blügel, S.},
      title        = {{M}agnetic {A}nisotropy {E}nergies of {M}etal-{B}enzene
                      {S}andwiches},
      journal      = {International Journal of Quantum Chemistry},
      volume       = {106},
      issn         = {0020-7602},
      address      = {New York, NY},
      publisher    = {Wiley},
      reportid     = {PreJuSER-52857},
      pages        = {3208 - 3213},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {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.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I / CNI / JARA-FIT / JARA-SIM},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB30 / I:(DE-Juel1)VDB381 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Chemistry, Physical / Mathematics, Interdisciplinary
                      Applications / Physics, Atomic, Molecular $\&$ Chemical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000241642400022},
      doi          = {10.1002/qua.21139},
      url          = {https://juser.fz-juelich.de/record/52857},
}