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@ARTICLE{Friedrich:14287,
      author       = {Friedrich, C. and Müller, M.C.T.D. and Blügel, S.},
      title        = {{B}and convergence and linearization error correction of
                      all-electron {GW} calculations: {T}he extreme case of zinc
                      oxide},
      journal      = {Physical review / B},
      volume       = {83},
      number       = {8},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-14287},
      pages        = {081101},
      year         = {2011},
      note         = {We acknowledge helpful discussions with Andreas Gierlich
                      and Georg Kresse. This work was supported in part by the
                      Deutsche Forschungsgemeinschaft through the Priority Program
                      1145.},
      abstract     = {Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)]
                      published a theoretical band gap for wurtzite ZnO,
                      calculated with the non-self-consistent GW approximation,
                      that agreed surprisingly well with experiment while
                      deviating strongly from previous studies. They showed that a
                      very large number of empty bands is necessary to converge
                      the gap. We reexamine the GW calculation with the
                      full-potential linearized augmented-plane-wave method and
                      find that even with 3000 bands the band gap is not
                      completely converged. A hyperbolical fit is used to
                      extrapolate to infinite bands. Furthermore, we eliminate the
                      linearization error for high-lying states with local
                      orbitals. In fact, our calculated band gap is considerably
                      larger than in previous studies, but somewhat smaller than
                      that of Shih et al..},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-SIM},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB1045},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000287367200001},
      doi          = {10.1103/PhysRevB.83.081101},
      url          = {https://juser.fz-juelich.de/record/14287},
}