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@ARTICLE{Mozumder:1031275,
      author       = {Mozumder, Rubel and Wasmer, Johannes and Antognini Silva,
                      David and Blügel, Stefan and Rüssmann, Philipp},
      title        = {{H}igh-throughput magnetic co-doping and design of exchange
                      interactions in topological insulators},
      journal      = {Physical review materials},
      volume       = {8},
      number       = {10},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2024-05637},
      pages        = {104201},
      year         = {2024},
      abstract     = {Using high-throughput automation of ab initio impurity
                      embedding simulations, we create a database of 3d and 4d
                      transition metal defects embedded into the prototypical
                      topological insulators (TIs) Bi 2 Te 3 andBi 2 Se 3 . We
                      simulate both single impurities as well as impurity dimers
                      at different impurity-impurity distances inside the
                      topological insulator matrix. We extract changes to magnetic
                      moments, analyze the polarizability ofnonmagnetic impurity
                      atoms via nearby magnetic impurity atoms and calculate the
                      exchange coupling constants for a Heisenberg Hamiltonian. We
                      uncover chemical trends in the exchange coupling constants
                      and discussthe impurities’ abilities with respect to
                      magnetic order in the fields of quantum anomalous Hall
                      insulators and topological quantum computing. In particular,
                      we confirm that co-doping of different magnetic dopants is
                      aviable strategy to engineer the magnetic ground state in
                      magnetic TIs.},
      cin          = {PGI-1 / JARA-HPC / JARA-FIT},
      ddc          = {530},
      cid          = {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) / AIDAS -
                      Joint Virtual Laboratory for AI, Data Analytics and Scalable
                      Simulation $(aidas_20200731)$ / HDS LEE - Helmholtz School
                      for Data Science in Life, Earth and Energy (HDS LEE)
                      (HDS-LEE-20190612)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(BMBF)390534769 /
                      $G:(DE-Juel-1)aidas_20200731$ /
                      G:(DE-Juel1)HDS-LEE-20190612},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001341001500001},
      doi          = {10.1103/PhysRevMaterials.8.104201},
      url          = {https://juser.fz-juelich.de/record/1031275},
}