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@ARTICLE{Rssmann:890641,
      author       = {Rüssmann, Philipp and Bertoldo, Fabian and Blügel,
                      Stefan},
      title        = {{T}he {A}ii{DA}-{KKR} plugin and its application to
                      high-throughput impurity embedding into a topological
                      insulator},
      journal      = {npj computational materials},
      volume       = {7},
      number       = {1},
      issn         = {2057-3960},
      address      = {London},
      publisher    = {Nature Publ. Group},
      reportid     = {FZJ-2021-01091},
      pages        = {13},
      year         = {2021},
      abstract     = {The ever increasing availability of supercomputing
                      resources led computer-based materials science into a new
                      era of high-throughput calculations. Recently, Pizzi et al.
                      introduced the AiiDA framework that provides a way to
                      automate calculations while allowing to store the full
                      provenance of complex workflows in a database. We present
                      the development of the AiiDA-KKR plugin that allows to
                      perform a large number of ab initio impurity embedding
                      calculations based on the relativistic full-potential
                      Korringa-Kohn-Rostoker Green function method. The
                      capabilities of the AiiDA-KKR plugin are demonstrated with
                      the calculation of several thousand impurities embedded into
                      the prototypical topological insulator Sb2Te3. The results
                      are collected in the JuDiT database which we use to
                      investigate chemical trends as well as Fermi level and layer
                      dependence of physical properties of impurities. This
                      includes the study of spin moments, the impurity’s
                      tendency to form in-gap states or its effect on the charge
                      doping of the host-crystal. These properties depend on the
                      detailed electronic structure of the impurity embedded into
                      the host crystal which highlights the need for ab initio
                      calculations in order to get accurate predictions.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {004},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {521 - Quantum Materials (POF4-521) / Screening the impurity
                      effects on transport properties in topological materials
                      $(jara0191_20191101)$},
      pid          = {G:(DE-HGF)POF4-521 / $G:(DE-Juel1)jara0191_20191101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000613890200002},
      doi          = {10.1038/s41524-020-00482-5},
      url          = {https://juser.fz-juelich.de/record/890641},
}