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@ARTICLE{Aguilera:188830,
      author       = {Aguilera, Irene and Friedrich, Christoph and Blügel,
                      Stefan},
      title        = {{E}lectronic phase transitions of bismuth under strain from
                      relativistic self-consistent ${GW}$ calculations},
      journal      = {Physical review / B},
      volume       = {91},
      number       = {12},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2015-02137},
      pages        = {125129},
      year         = {2015},
      abstract     = {We present quasiparticle self-consistent GW (QSGW)
                      calculations of semimetallic bulk Bi. We go beyond the
                      conventional QSGW method by including the spin-orbit
                      coupling throughout the self-consistency cycle. This
                      approach improves the description of the electron and the
                      hole pockets considerably with respect to standard density
                      functional theory (DFT), leading to excellent agreement with
                      experiment. We employ this relativistic QSGW approach to
                      conduct a study of the semimetal-to-semiconductor and the
                      trivial-to-topological transitions that Bi experiences under
                      strain. DFT predicts that an unphysically large strain is
                      needed for such transitions. We show, by means of the
                      relativistic QSGW description of the electronic structure,
                      that an in-plane tensile strain of only $0.3\%$ and a
                      compressive strain of $0.4\%$ are sufficient to cause the
                      semimetal-to-semiconductor and the trivial-to-topological
                      phase transitions, respectively. Thus, the required strain
                      moves into a regime that is likely to be realizable in
                      experiment, which opens up the possibility to explore
                      bulklike topological behavior of pure Bi.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / 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)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000352142300004},
      doi          = {10.1103/PhysRevB.91.125129},
      url          = {https://juser.fz-juelich.de/record/188830},
}