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@ARTICLE{Postnikov:50778,
      author       = {Postnikov, A. V. and Bihlmayer, G. and Blügel, S.},
      title        = {{E}xchange parameters in {F}e-based molecular magnets},
      journal      = {Computational materials science},
      volume       = {36},
      issn         = {0927-0256},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {PreJuSER-50778},
      pages        = {91 - 95},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The calculation of interatomic magnetic exchange
                      interactions entering the Heisenberg model is outlined from
                      the standpoint of the density functional theory (DFT) for
                      two Fe-based molecular magnets: a trinuclear complex with a
                      Schiff base ligand, which is at anti ferromagnetically
                      coupled frustrated system, and a model
                      bipyrimidine-connected planar network of Fe ions.
                      First-principles electronic structure calculations are
                      performed using the real-space method SIESTA and the
                      full-potential linearized augmented plane wave FLAPW method
                      FLEUR, correspondingly. We discuss the application of fixed
                      spin moment technique for preparing the system in a given
                      magnetic configuration, and the effect of intraatomic
                      Coulomb correlation, approximated by the LDA + U technique,
                      on the values of interaction parameters. (c) 2005 Elsevier
                      B.V. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30 / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Materials Science, Multidisciplinary},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000236652600017},
      doi          = {10.1016/j.commatsci.2004.11.011},
      url          = {https://juser.fz-juelich.de/record/50778},
}