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@ARTICLE{Hardrat:22139,
      author       = {Hardrat, B. and Wang, N. and Freimuth, F. and Mokrousov, Y.
                      and Heinze, S.},
      title        = {{O}ne-dimensional ballistic transport with {FLAPW}
                      {W}annier functions},
      journal      = {Physical review / B},
      volume       = {85},
      number       = {24},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-22139},
      pages        = {245412},
      year         = {2012},
      note         = {We acknowledge helpful discussions with S. Blugel. Funding
                      by the DFG within the SFB677 is gratefully acknowledged. S.
                      H. thanks the DFG for financial support under HE3292/8-1.
                      N.-P.W. is grateful for financial support from The Natural
                      Science Foundation of Zhejiang Province in China under Grant
                      No. Y6100467. Y.M. and F. F. gratefully acknowledge the
                      Julich Supercomputing Centre for computing time and funding
                      under the HGF-YIG Programme VH-NG-513.},
      abstract     = {We present an implementation of the ballistic
                      Landauer-Buttiker transport scheme in one-dimensional
                      systems based on density functional theory calculations
                      within the full-potential linearized augmented plane-wave
                      (FLAPW) method. In order to calculate the conductance within
                      the Green's function method, we map the electronic structure
                      from the extended states of the FLAPW calculation to Wannier
                      functions, which constitute a minimal localized basis set.
                      Our approach benefits from the high accuracy of the
                      underlying FLAPW calculations, allowing us to address the
                      complex interplay of structure, magnetism, and spin-orbit
                      coupling and is ideally suited to study spin-dependent
                      electronic transport in one-dimensional magnetic
                      nanostructures. To illustrate our approach, we study
                      ballistic electron transport in nonmagnetic Pt monowires
                      with a single stretched bond including spin-orbit coupling,
                      and in ferromagnetic Co monowires with different collinear
                      magnetic alignment of the electrodes with the purpose of
                      analyzing the magnetoresistance when going from tunneling to
                      the contact regime. We further investigate spin-orbit
                      scattering due to an impurity atom. We consider two
                      configurations: a Co atom in a Pt monowire and vice versa.
                      In both cases, the spin-orbit induced band mixing leads to a
                      change of the conductance upon switching the magnetization
                      direction from along the chain axis to perpendicular to it.
                      The main contribution stems from ballistic spin scattering
                      for the magnetic Co impurity in the nonmagnetic Pt monowire,
                      and for the Pt scatterer in the magnetic Co monowire from
                      the band formed from states with d(xy) and d(x2-y2) orbital
                      symmetry. We quantify this effect by calculating the
                      ballistic anisotropic magnetoresistance, which displays
                      values up to as much as $7\%$ for ballistic spin scattering
                      and gigantic values of around $100\%$ for the Pt impurity in
                      the Co wire. In addition, we show that the presence of a
                      scatterer can reduce as well as increase the ballistic
                      anisotropic magnetoresistance.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000304808000012},
      doi          = {10.1103/PhysRevB.85.245412},
      url          = {https://juser.fz-juelich.de/record/22139},
}