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@ARTICLE{Freimuth:62806,
      author       = {Freimuth, F. and Mokrousov, Y. and Wortmann, D. and Heinze,
                      S. and Blügel, S.},
      title        = {{M}aximally localized {W}annier functions within the
                      {FLAPW} formalism},
      journal      = {Physical review / B},
      volume       = {78},
      number       = {3},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-62806},
      pages        = {035120},
      year         = {2008},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {We report on the implementation of the Wannier Functions
                      (WFs) formalism within the full-potential linearized
                      augmented plane-wave method (FLAPW), suitable for bulk,
                      film, and one-dimensional geometries. The details of the
                      implementation, as well as results for the metallic SrVO3,
                      ferroelectric BaTiO3 grown on SrTiO3, covalently bonded
                      graphene and a one-dimensional Pt chain are given. We
                      discuss the effect of spin-orbit coupling on the Wannier
                      Functions for the cases of SrVO3 and platinum. The
                      dependency of the WFs on the choice of the localized trial
                      orbitals as well as the difference between the maximally
                      localized and "first-guess" WFs is discussed. Our results on
                      SrVO3 and BaTiO3, e.g., the ferroelectric polarization of
                      BaTiO3, are compared to results published elsewhere and
                      found to be in excellent agreement.},
      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    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000258190300049},
      doi          = {10.1103/PhysRevB.78.035120},
      url          = {https://juser.fz-juelich.de/record/62806},
}