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@ARTICLE{Egami:867607,
      author       = {Egami, Yoshiyuki and Tsukamoto, Shigeru and Ono, Tomoya},
      title        = {{E}fficient calculation of self-energy matrices for
                      electron-transport simulations},
      journal      = {Physical review / B},
      volume       = {100},
      number       = {7},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2019-06228},
      pages        = {075413},
      year         = {2019},
      abstract     = {The computational cost of calculating the self-energy
                      matrices used in first-principles transport-property
                      calculations is proportional to the cube of the lateral
                      length of electrodes. Therefore, the clarification of
                      transport properties is difficult because the system size
                      increases when the transition region structure becomes
                      complicated owing to lattice defects such as adatoms,
                      substitutional doping, vacancies, and lattice distortions.
                      In this study we propose an improved procedure to calculate
                      the self-energy matrices in the electrodes to reduce
                      computational costs of electron-transport calculations
                      without degrading the accuracy. This procedure accurately
                      reproduces the self-energy matrices of the
                      supercell-structured electrodes from the generalized Bloch
                      states of the primitive unit cell. Furthermore, we carry out
                      electron-transport calculations on fluorine-adsorbed
                      graphene sheets connected to semi-infinite graphene
                      electrodes and find the dependence of the electron
                      transmission on the symmetry of the arrangement of adatoms
                      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)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000479031500002},
      doi          = {10.1103/PhysRevB.100.075413},
      url          = {https://juser.fz-juelich.de/record/867607},
}