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@ARTICLE{Tsukamoto:875157,
      author       = {Tsukamoto, Shigeru and Caciuc, Vasile and Atodiresei,
                      Nicolae and Blügel, Stefan},
      title        = {{S}pin-polarized electron transmission through {B}-doped
                      graphene nanoribbons with {F}e functionalization: a
                      first-principles study},
      journal      = {New journal of physics},
      volume       = {22},
      number       = {6},
      issn         = {1367-2630},
      address      = {[London]},
      publisher    = {IOP73379},
      reportid     = {FZJ-2020-01847},
      pages        = {063022},
      year         = {2020},
      abstract     = {In this study, we investigate the electron transport
                      properties of a B-doped armchair graphene nanoribbon (AGNR)
                      suspended between graphene electrodes based on
                      first-principles calculations. Our calculations reveal that
                      one of the electron transmission channels of a pristine AGNR
                      junction is closed by the B-doping. We then proceed to
                      explore the effect of the B-doping on the spin-polarized
                      electron transport behavior of a Fe-functionalized AGNR
                      junction. As a result, transmission channels for
                      majority-spin electrons are closed and the spin polarization
                      of the electron transmission is enhanced from 0.60 for the
                      Fe-functionalized AGNR junction to 0.96 for the B- and
                      Fe-codoped one. This observation implies that the codoped
                      AGNR junction can be employed as a spin filter. In addition,
                      we investigate the electronic nature of the transmission
                      suppression caused by the B-doping. A detailed analysis of
                      the scattering wave functions clarifies that a mode
                      modulation of an incident wave arises in the B-doped AGNR
                      part and the incident wave connects to an evanescent wave in
                      the transmission-side electrode. For pristine and
                      Fe-functionalized AGNR junctions, such a mode modulation is
                      not observed and the incident wave connects to a propagating
                      wave in the transmission-side electrode. Tuning of electron
                      transport property by exploiting such a mode modulation is
                      one of promising techniques for designing functionality of
                      spintronics devices. We also discuss the general
                      correspondence between the electron transmission spectrum
                      and the density of states of a junction.},
      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
                      $(jias1e_20190501)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jias1e_20190501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000543093100001},
      doi          = {10.1088/1367-2630/ab8cac},
      url          = {https://juser.fz-juelich.de/record/875157},
}