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@ARTICLE{Egami:279433,
      author       = {Egami, Yoshiyuki and Iwase, Shigeru and Tsukamoto, Shigeru
                      and Ono, Tomoya and Hirose, Kikuji},
      title        = {{F}irst-principles calculation method for electron
                      transport based on the grid {L}ippmann-{S}chwinger equation},
      journal      = {Physical review / E},
      volume       = {92},
      number       = {3},
      issn         = {1539-3755},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2015-07445},
      pages        = {033301},
      year         = {2015},
      abstract     = {We develop a first-principles electron-transport simulator
                      based on the Lippmann-Schwinger (LS) equation within the
                      framework of the real-space finite-difference scheme. In our
                      fully real-space-based LS (grid LS) method, the ratio
                      expression technique for the scattering wave functions and
                      the Green's function elements of the reference system is
                      employed to avoid numerical collapse. Furthermore, we
                      present analytical expressions and/or prominent calculation
                      procedures for the retarded Green's function, which are
                      utilized in the grid LS approach. In order to demonstrate
                      the performance of the grid LS method, we simulate the
                      electron-transport properties of the semiconductor-oxide
                      interfaces sandwiched between semi-infinite jellium
                      electrodes. The results confirm that the leakage current
                      through the (001)Si−SiO2 model becomes much larger when
                      the dangling-bond state is induced by a defect in the oxygen
                      layer, while that through the (001)Ge−GeO2 model is
                      insensitive to the dangling bond state.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$},
      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:000360334200006},
      pubmed       = {pmid:26465580},
      doi          = {10.1103/PhysRevE.92.033301},
      url          = {https://juser.fz-juelich.de/record/279433},
}