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@ARTICLE{Eremeev:17796,
      author       = {Eremeev, S. V. and Bihlmayer, G. and Vergniory, M. and
                      Koroteev, Yu. M. and Menshikova, T. V. and Henk, J. and
                      Ernst, A. and Chulkov, E. V.},
      title        = {{A}b initio electronic structure of thallium-based
                      topological insulators},
      journal      = {Physical review / B},
      volume       = {83},
      number       = {20},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-17796},
      pages        = {205129},
      year         = {2011},
      note         = {We gratefully acknowledge partial support by the Department
                      of Education of the Basque Country Government, the
                      University of the Basque Country (Project No. GV-UPV/EHU,
                      Grant No. IT-366-07), Ministerio de Ciencia e Inovacion
                      (Grant No. FIS2010-19609-C02-00), and the SPP 1386
                      Nanostrukturierte Thermoelektrika. Calculations were partly
                      performed on SKIF-Cyberia supercomputer of Tomsk State
                      University and Arina supercomputer of the Basque Country
                      University. We thank S. Blugel, P. M. Echenique, A. Kimura,
                      E. E. Krasovskii, and V. M. Kuznetsov for enjoyable
                      discussions. We also thank I. V. Maznichenko for his
                      assistance in preparation of some figures and important
                      discussions.},
      abstract     = {We analyze the crystal and electronic structures of
                      T1-based strong topological insulators T1SbTe(2), T1SbSe(2),
                      T1BiTe(2), and T1BiSe(2) by using first-principles
                      calculation results. The topological nature of these
                      materials is characterized by a single Dirac cone at the
                      Gamma point. Aside from the latter robust surface state
                      (SS), we find trivial SSs at (around) the Fermi level for
                      large momenta as well as deep trivial SSs at (around) Gamma.
                      The calculated energy cuts show an isotropic shape of the
                      Dirac cone and a simple spin structure of the cone. The
                      strong dependence of electronic structure on both
                      optimization of the chalcogenide atom position in bulk and
                      surface relaxations, as well as the slow convergence of the
                      Dirac cone with respect to the film thickness, are
                      discussed. The situation in the thallides is contrasted with
                      results for isostructural indium compounds InBiTe2 and
                      InSbTe2, the latter not being topological insulators.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1 / IAS-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000290943800004},
      doi          = {10.1103/PhysRevB.83.205129},
      url          = {https://juser.fz-juelich.de/record/17796},
}