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@ARTICLE{Ono:825799,
      author       = {Ono, Tomoya and Tsukamoto, Shigeru},
      title        = {{R}eal-space method for first-principles electron transport
                      calculations: {S}elf-energy terms of electrodes for large
                      systems},
      journal      = {Physical review / B},
      volume       = {93},
      number       = {4},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2017-00101},
      pages        = {045421},
      year         = {2016},
      abstract     = {We present a fast and stable numerical technique to obtain
                      the self-energy terms of electrodes for first-principles
                      electron transport calculations. Although first-principles
                      calculations based on the real-space finite-difference
                      method are advantageous for execution on massively parallel
                      computers, large-scale transport calculations are hampered
                      by the computational cost and numerical instability of the
                      computation of the self-energy terms. Using the orthogonal
                      complement vectors of the space spanned by the generalized
                      Bloch waves that actually contribute to transport phenomena,
                      the computational accuracy of transport properties is
                      significantly improved with a moderate computational cost.
                      To demonstrate the efficiency of the present technique, the
                      electron transport properties of a Stone-Wales (SW) defect
                      in graphene and silicene are examined. The resonance
                      scattering of the SW defect is observed in the conductance
                      spectrum of silicene since the σ∗ state of silicene lies
                      near the Fermi energy. In addition, we found that one
                      conduction channel is sensitive to a defect near the Fermi
                      energy, while the other channel is hardly affected. This
                      characteristic behavior of the conduction channels is
                      interpreted in terms of the bonding network between the
                      bilattices of the honeycomb structure in the formation of
                      the SW defect. The present technique enables us to
                      distinguish the different behaviors of the two conduction
                      channels in graphene and silicene owing to its excellent
                      accuracy.},
      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)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000368488000007},
      doi          = {10.1103/PhysRevB.93.045421},
      url          = {https://juser.fz-juelich.de/record/825799},
}