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@ARTICLE{Mokrousov:58930,
      author       = {Mokrousov, Y. and Atodiresei, N. and Bihlmayer, G. and
                      Heinze, S. and Blügel, S.},
      title        = {{T}he interplay of structure and spin-orbit strength in the
                      magnetism of metal-benzene sandwiches: from single molecules
                      to infinite wires},
      journal      = {Nanotechnology},
      volume       = {18},
      issn         = {0957-4484},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-58930},
      pages        = {495402},
      year         = {2007},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Based 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.},
      keywords     = {J (WoSType)},
      cin          = {CNI / IFF-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB381 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Nanoscience $\&$ Nanotechnology / Materials Science,
                      Multidisciplinary / Physics, Applied},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:20442471},
      UT           = {WOS:000252148900007},
      doi          = {10.1088/0957-4484/18/49/495402},
      url          = {https://juser.fz-juelich.de/record/58930},
}