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@ARTICLE{Momida:842026,
      author       = {Momida, Hiroyoshi and Bihlmayer, Gustav and Blügel, Stefan
                      and Segawa, Kouji and Ando, Yoichi and Oguchi, Tamio},
      title        = {{T}opological interface states in the natural
                      heterostructure ({P}b{S}e) 5 ( {B}i 2 {S}e 3 ) 6 with {B}i
                      {P}b defects},
      journal      = {Physical review / B},
      volume       = {97},
      number       = {3},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2018-00310},
      pages        = {035113},
      year         = {2018},
      abstract     = {We study theoretically the electronic band structure of
                      (PbSe)5(Bi2Se3)6, which consists of an ordinary insulator
                      PbSe and a topological insulator Bi2Se3. The
                      first-principles calculations show that this material has a
                      gapped Dirac-cone energy dispersion inside the bulk, which
                      originates from the topological states of Bi2Se3 layers
                      encapsulated by PbSe layers. Furthermore, we calculate the
                      band structures of (BixPb1−xSe)5(Bi2Se3)6 with BiPb
                      antisite defects included in the PbSe layers. The result
                      shows that a high density of BiPb defects can exist in real
                      materials, consistent with the experimentally estimated x of
                      more than $30\%.$ The BiPb defects strongly modify the band
                      alignment between Bi2Se3 and PbSe layers, while the
                      topological interface states of Bi2Se3 are kept as a gapped
                      Dirac-cone-like dispersion.},
      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:000419615100002},
      doi          = {10.1103/PhysRevB.97.035113},
      url          = {https://juser.fz-juelich.de/record/842026},
}