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@ARTICLE{Atodiresei:19027,
      author       = {Atodiresei, N. and Caciuc, V. and Lazic, P. and Blügel,
                      S.},
      title        = {{E}ngineering the magnetic properties of hybrid
                      organic-ferromagnetic interfaces by molecular chemical
                      functionalization},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {17},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-19027},
      pages        = {172402},
      year         = {2011},
      note         = {This work is funded by the DFG SPP1243. The computations
                      were performed on JUROPA and JUGENE supercomputers at the
                      Julich Supercomputing Centre, Forschungszentrum Julich
                      (Germany).},
      abstract     = {We have performed systematic first-principles calculations
                      to tailor the magnetic properties at a hybrid
                      organic-ferromagnetic interface by adsorbing organic
                      molecules containing p(pz) electrons onto a magnetic
                      substrate. For such hybrid systems, magnetic properties such
                      as molecular magnetic moments and their spatial orientation
                      can be specifically tuned by substituting the H atoms with
                      more electronegative atoms such as Cl and F. This chemical
                      functionalization process surprisingly reveals the
                      importance of the spin-orbit coupling present at the
                      magnetic surface-molecule interface. As a key result, our
                      simulations indicate a direct connection between substituent
                      electronegativity and these magnetic properties which can be
                      exploited to design more efficient organic spintronic
                      devices.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1 / IAS-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000296861000001},
      doi          = {10.1103/PhysRevB.84.172402},
      url          = {https://juser.fz-juelich.de/record/19027},
}