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@ARTICLE{Schena:141259,
      author       = {Schena, Timo and Bihlmayer, Gustav and Blügel, Stefan},
      title        = {{F}irst-principles studies of {F}e{S}$_2$ using many-body
                      perturbation theory in the ${G}_0{W}_0$ approximation},
      journal      = {Physical review / B},
      volume       = {88},
      number       = {23},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2013-06453},
      pages        = {235203},
      year         = {2013},
      abstract     = {We present a theoretical study on iron pyrite using
                      density-functional theory (DFT) and the GW approximation to
                      many-body perturbation theory. The fundamental band gap of
                      iron pyrite is determined by iron 3d states at the valence
                      band edge and a sulfur 3p-dominated conduction band at Γ.
                      The gap is quite sensitive to structural changes as well as
                      to the applied electronic structure method. We found that
                      this p-dominated band does not play a significant role for
                      the optical absorption, leading to a large difference
                      between the optical and fundamental band gaps of iron
                      pyrite. As a consequence the GW-corrected energies result in
                      no considerable change of the optical band gap as compared
                      to standard DFT, both being in reasonable agreement with
                      experiment. However, we show that the fundamental band gap
                      is reduced to about 0.3 eV in GW, which may contribute to
                      the low open-circuit voltage of about 0.2 V observed in iron
                      pyrite solar cells, representing a serious bottleneck for
                      photovoltaic applications. To demonstrate that this
                      unconventional reduction of the p-d gap is not unique for
                      iron pyrite, similarities for FeS2 in the marcasite
                      structure are presented.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000328678200005},
      doi          = {10.1103/PhysRevB.88.235203},
      url          = {https://juser.fz-juelich.de/record/141259},
}