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@ARTICLE{Zsurka:1031556,
      author       = {Zsurka, Eduárd and Wang, Cheng and Legendre, Julian and Di
                      Miceli, Daniele and Serra, Llorenç and Grützmacher, Detlev
                      and Schmidt, Thomas L. and Rüssmann, Philipp and Moors,
                      Kristof},
      title        = {{L}ow-energy modeling of three-dimensional topological
                      insulator nanostructures},
      journal      = {Physical review materials},
      volume       = {8},
      number       = {8},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2024-05736},
      pages        = {084204},
      year         = {2024},
      abstract     = {We develop an accurate nanoelectronic modeling approach for
                      realistic three-dimensional topological insulator
                      nanostructures and investigate their low-energy
                      surface-state spectrum. Starting from the commonly
                      considered four-band k·p bulk model Hamiltonian for the
                      Bi2⁢Se3 family of topological insulators, we derive new
                      parameter sets for Bi2⁢Se3, Bi2⁢Te3, and Sb2⁢Te3. We
                      consider a fitting strategy applied to ab initio band
                      structures around the Γ point that ensures a quantitatively
                      accurate description of the low-energy bulk and surface
                      states while avoiding the appearance of unphysical
                      low-energy states at higher momenta, something that is not
                      guaranteed by the commonly considered perturbative approach.
                      We analyze the effects that arise in the low-energy spectrum
                      of topological surface states due to band anisotropy and
                      electron-hole asymmetry, yielding Dirac surface states that
                      naturally localize on different side facets. In the
                      thin-film limit, when surface states hybridize through the
                      bulk, we resort to a thin-film model and derive
                      thickness-dependent model parameters from ab initio
                      calculations that show good agreement with experimentally
                      resolved band structures, unlike the bulk model that
                      neglects relevant many-body effects in this regime. Our
                      versatile modeling approach offers a reliable starting point
                      for accurate simulations of realistic topological
                      material-based nanoelectronic devices.},
      cin          = {PGI-9 / JARA-FIT / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-9-20110106 / $I:(DE-82)080009_20140620$ /
                      I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5222 - Exploratory Qubits (POF4-522)},
      pid          = {G:(DE-HGF)POF4-5222},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001302143800001},
      doi          = {10.1103/PhysRevMaterials.8.084204},
      url          = {https://juser.fz-juelich.de/record/1031556},
}