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@ARTICLE{Bouaziz:851652,
      author       = {Bouaziz, Juba and dos Santos Dias, Manuel and
                      Ibañez-Azpiroz, Julen and Lounis, Samir},
      title        = {{A}b initio investigation of impurity-induced in-gap states
                      in {B}i 2 {T}e 3 and {B}i 2 {S}e 3},
      journal      = {Physical review / B},
      volume       = {98},
      number       = {3},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2018-05202},
      pages        = {035119},
      year         = {2018},
      abstract     = {We investigate in-gap states emerging when a single 3d
                      transition metal impurity is embedded in topological
                      insulators (Bi2Te3 and Bi2Se3). We use a combined approach
                      relying on first-principles calculations and an Anderson
                      impurity model. By computing the local density of states of
                      Cr, Mn, Fe, and Co embedded not only in surfaces of Bi2Te3
                      and of Bi2Se3 but also in their bulk phases, we demonstrate
                      that in-gap states originate from the hybridization of the
                      electronic states of the impurity with bulk bands and not
                      with the topological surface states as is usually assumed.
                      This finding is analyzed using a simplified Anderson
                      impurity model. These observations are in contradiction with
                      the prevailing models used to investigate the magnetic
                      doping of topological insulators [R. R. Biswas et al., Phys.
                      Rev. B 81, 233405 (2010)], which attribute the origin of the
                      in-gap states to the hybridization with the topological
                      surface states.},
      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) /
                      First-principles investigation of single magnetic
                      nano-skyrmions $(jara0189_20180501)$ / First-principles
                      investigation of single magnetic nano-skyrmions
                      $(jias17_20150501)$},
      pid          = {G:(DE-HGF)POF3-142 / $G:(DE-Juel1)jara0189_20180501$ /
                      $G:(DE-Juel1)jias17_20150501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000438674700003},
      doi          = {10.1103/PhysRevB.98.035119},
      url          = {https://juser.fz-juelich.de/record/851652},
}