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@ARTICLE{Aguilera:866085,
      author       = {Aguilera, Irene and Friedrich, Christoph and Blügel,
                      Stefan},
      title        = {{M}any-body corrected tight-binding {H}amiltonians for an
                      accurate quasiparticle description of topological insulators
                      of the {B}i 2 {S}e 3 family},
      journal      = {Physical review / B},
      volume       = {100},
      number       = {15},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2019-05312},
      pages        = {155147},
      year         = {2019},
      abstract     = {We generate many-body corrected tight-binding Hamiltonians
                      for topological insulators of the Bi2Se3 family. To this
                      end, we use ab initio calculated parameters extracted from
                      GW calculations, thus capturing many-body exchange and
                      correlation effects, in contrast to previous tight-binding
                      models. We investigate the effect of many-body
                      renormalizations on the electronic structure of bulk and
                      surface states of semi-infinite systems as well as thin
                      films of these materials. It is shown that the GW
                      self-energy correction brings about profound changes not
                      only in the band-gap values but also in the band dispersion
                      around the inverted gaps with respect to standard
                      density-functional theory (DFT). These changes substantially
                      improve the agreement with experiment. We discuss the strong
                      renormalization effect as being a result of the
                      characteristic overestimation of inverted gaps by standard
                      approximations of DFT (opposite to the underestimation of
                      gaps in topologically trivial materials). In particular, we
                      analyze the consequences that these renormalizations have on
                      the dispersions of the topological surface states and on the
                      surface resonances. For reference, the tight-binding
                      Hamiltonians are provided in the Supplemental Material
                      [30].},
      cin          = {IAS-1 / IEK-5 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)IEK-5-20101013 /
                      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) /
                      Magnetic Anisotropy of Metallic Layered Systems and
                      Nanostructures $(jiff13_20131101)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jiff13_20131101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000493516900001},
      doi          = {10.1103/PhysRevB.100.155147},
      url          = {https://juser.fz-juelich.de/record/866085},
}