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@ARTICLE{Schlipf:16695,
      author       = {Schlipf, M. and Betzinger, M. and Friedrich, C. and Lezaic,
                      M. and Blügel, S.},
      title        = {{HSE} hybrid functional within the {FLAPW} method and its
                      application to {G}d{N}},
      journal      = {Physical review / B},
      volume       = {84},
      number       = {12},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-16695},
      pages        = {125142},
      year         = {2011},
      note         = {We would like to thank Walter Lambrecht for fruitful
                      discussions on GdN. We gratefully acknowledge the funding by
                      the Young Investigators Group Programme of the Helmholtz
                      Association ("Computational Nanoferronics Laboratory,"
                      Contract VH-NG-409) and by the Deutsche
                      Forschungsgemeinschaft through the Priority Program 1145.},
      abstract     = {We present an implementation of the Heyd-Scuseria-Ernzerhof
                      (HSE) hybrid functional within the full-potential linearized
                      augmented-plane-wave (FLAPW) method. Pivotal to the HSE
                      functional is the screened electron-electron interaction,
                      which we separate into the bare Coulomb interaction and the
                      remainder. Both terms give rise to exchange potentials,
                      which sum up to the screened nonlocal exchange potential of
                      HSE. We evaluate the former with the help of an auxiliary
                      basis, defined in such a way that the bare Coulomb matrix
                      becomes sparse. The latter, which is a slowly varying
                      function in real space, is computed efficiently in
                      reciprocal space. This approach is general and can be
                      applied to a whole class of screened hybrid functionals. We
                      obtain excellent agreement of band gaps and lattice
                      constants for prototypical semiconductors and insulators
                      with electronic-structure calculations using plane-wave or
                      Gaussian basis sets. We apply the HSE hybrid functional to
                      examine the ground-state properties of rocksalt GdN, which
                      have been controversially discussed in literature. Our
                      results indicate that there is a half-metal to insulator
                      transition occurring between the theoretically optimized
                      lattice constant at 0 K and the experimental lattice
                      constant at room temperature. Overall, we attain good
                      agreement with experimental data for band transitions,
                      magnetic moments, and the Curie temperature.},
      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:000295484300004},
      doi          = {10.1103/PhysRevB.84.125142},
      url          = {https://juser.fz-juelich.de/record/16695},
}