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@ARTICLE{Nabok:907268,
      author       = {Nabok, Dmytro and Tas, Murat and Kusaka, Shotaro and
                      Durgun, Engin and Friedrich, Christoph and Bihlmayer, Gustav
                      and Blügel, Stefan and Hirahara, Toru and Aguilera, Irene},
      title        = {{B}ulk and surface electronic structure of {B}i 4 {T}e 3
                      from {G} {W} calculations and photoemission experiments},
      journal      = {Physical review materials},
      volume       = {6},
      number       = {3},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2022-01930},
      pages        = {034204},
      year         = {2022},
      abstract     = {We present a combined theoretical and experimental study of
                      the electronic structure of stoichiometric Bi4Te3, a natural
                      superlattice of alternating Bi2Te3 quintuple layers and Bi
                      bilayers. In contrast to the related semiconducting
                      compounds Bi2Te3 and Bi1Te1, density functional theory
                      predicts Bi4Te3 is a semimetal. In this work, we compute the
                      quasiparticle electronic structure of Bi4Te3 in the
                      framework of the GW approximation within many-body
                      perturbation theory. The quasiparticle corrections are found
                      to modify the dispersion of the valence and conduction bands
                      in the vicinity of the Fermi energy, leading to the opening
                      of a small indirect band gap. Based on the analysis of the
                      eigenstates, Bi4Te3 is classified as a dual topological
                      insulator with bulk topological invariants Z2 (1;111) and
                      magnetic mirror Chern number nM=1. The bulk GW results are
                      used to build a Wannier-function-based tight-binding
                      Hamiltonian that is further applied to study the electronic
                      properties of the (111) surface. The comparison with our
                      angle-resolved photoemission measurements shows excellent
                      agreement between the computed and measured surface states
                      and indicates the dual topological nature of Bi4Te3.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC / JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$ /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000779841200005},
      doi          = {10.1103/PhysRevMaterials.6.034204},
      url          = {https://juser.fz-juelich.de/record/907268},
}