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@MISC{Rssmann:1008878,
      author       = {Rüssmann, Philipp and Bertoldo, Fabian and Blügel,
                      Stefan},
      title        = {{T}he {J}u{D}i{T} database of impurities embedded into a
                      topological insulator},
      volume       = {2020.94},
      publisher    = {Materials Cloud},
      reportid     = {FZJ-2023-02522},
      year         = {2020},
      abstract     = {We present JuDiT (Jülich Database of impurities embedded
                      into a Topological insulator) which collects first
                      principles calculation of impurities embedded into the
                      prototypical topological insulator Sb2Te3. The density
                      functional calculations of this work were performed with the
                      JuKKR package [1], which allows to embed translational
                      invariance breaking impurities into a crystalline host
                      system based on the Korringa-Kohn-Rostoker Green function
                      method, and were performed with the AiiDA-KKR package [2].
                      Our database collects, among others, predicted impurity
                      properties like charge doping introduced by the defects,
                      magnetic moments of the impurities and impurity density of
                      states calculations. We include calculations for the
                      intrinsic Fermi level in the middle of the bulk band gap as
                      well as for shifted Fermi level into valence and conduction
                      band which models different experimental conditions. The
                      impurities were embedded into different layers throughout a
                      6 quintuple layer thick film which allows to investigate the
                      effect of the topological surface state (localized at the
                      surface) on impurity properties. The JuDiT database allows
                      to uncover chemical trends in impurity properties and can
                      help optimizing the next generation of topological
                      materials.[1] https://jukkr.fz-juelich.de and
                      www.judft.de[2] https://github.com/JuDFTteam/aiida-kkr},
      keywords     = {density functional theory (Other) / KKR (Other) /
                      Topological Insulator (Other) / impurity (Other) / JuDiT
                      (Other) / Quantum anomalous Hall insulator (Other) /
                      impurity properties (Other) / impurities (Other) / impurity
                      density of states (Other) / aiida-kkr (Other) / ML4Q (Other)
                      / VITI (Other) / MaX (Other)},
      cin          = {IAS-1 / PGI-1 / JARA-HPC / JARA-FIT},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080012_20140620$ / $I:(DE-82)080009_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521) / EXC 2004:  Matter
                      and Light for Quantum Computing (ML4Q) (390534769)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(BMBF)390534769},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.24435/MATERIALSCLOUD:NQ-HT},
      url          = {https://juser.fz-juelich.de/record/1008878},
}