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@ARTICLE{Tsukamoto:858694,
      author       = {Tsukamoto, Shigeru and Ono, Tomoya and Blügel, Stefan},
      title        = {{I}mprovement of accuracy in the wave-function-matching
                      method for transport calculations},
      journal      = {Physical review / B},
      volume       = {97},
      number       = {11},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2018-07539},
      pages        = {115450},
      year         = {2018},
      abstract     = {The wave-function-matching (WFM) technique for
                      first-principles transport-property calculations was
                      bettered by Sørensen et al. so as to exclude rapidly
                      decreasing evanescent waves [Sørensen et al., Phys. Rev. B
                      77, 155301 (2008)]. In their method, the translational
                      invariance of the transmission probability is not preserved
                      when moving the matching planes between electrode and
                      transition regions, and the sum of transmission and
                      reflection probabilities does not agree with the number of
                      transport channels in the transition region. The lack of the
                      translational invariance is caused by the overlap of the
                      layers between the electrode and transition regions. We
                      reformulate the WFM method by removing the layer overlap,
                      and the translational invariance of the transmission
                      probability becomes preserved. On the other hand, the error
                      in the sum of transmission and reflection probabilities is
                      attributed to using pseudoinverses that is accompanied by
                      the exclusion of rapidly decreasing evanescent waves. We
                      introduce a formulation to calculate the
                      transmission/reflection probability without the
                      pseudoinverses, resulting in that the sum of the
                      transmission and reflection probabilities exactly agrees
                      with the number of channels, and the accuracy is largely
                      improved. In addition, we prove that the accuracy in the
                      transmission probability obtained by our WFM technique is
                      comparable to that obtained by a nonequilibrium Green's
                      function method. Furthermore, we carry out electron
                      transport calculations on two-dimensional graphene sheets
                      embedded with B-N line defects sandwiched between a pair of
                      semi-infinite graphene electrodes and find the dependence of
                      the electron transmission on the transverse momentum
                      perpendicular to the transport direction.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Hybrid 2D-based interfaces from first principles
                      $(jias1e_20180501)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jias1e_20180501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000428501200006},
      doi          = {10.1103/PhysRevB.97.115450},
      url          = {https://juser.fz-juelich.de/record/858694},
}