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@ARTICLE{Mozumder:1031812,
      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 a topological insulator},
      reportid     = {FZJ-2024-05831, arXiv:2407.04413},
      year         = {2024},
      abstract     = {Using high-throughput automation of ab-initio impurity
                      embedding simulations, we created a database of $3d$ and
                      $4d$ transition metal defects embedded into the prototypical
                      topological insulator (TI) Bi$_2$Te$_3$. We simulate both
                      single impurities as well as impurity dimers at different
                      impurity-impurity distances inside the TI. We extract
                      changes to magnetic moments, analyze the polarizability of
                      non-magnetic 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 discuss the impurities'
                      potential with respect to magnetic order in the fields of
                      quantum anomalous Hall insulators and topological quantum
                      computing. In particular, we predict that co-doping of
                      different magnetic dopants is a viable strategy to engineer
                      the magnetic ground state in magnetic TIs.},
      cin          = {PGI-1 / IAS-1},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      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)25},
      eprint       = {2407.04413},
      howpublished = {arXiv:2407.04413},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2407.04413;\%\%$},
      doi          = {10.34734/FZJ-2024-05831},
      url          = {https://juser.fz-juelich.de/record/1031812},
}