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@ARTICLE{Shehada:893079,
      author       = {Shehada, Sufyan and dos Santos Dias, Manuel and Guimarães,
                      Filipe Souza Mendes and Abusaa, Muayad and Lounis, Samir},
      title        = {{T}rends in the hyperfine interactions of magnetic adatoms
                      on thin insulating layers},
      journal      = {npj computational materials},
      volume       = {7},
      number       = {1},
      issn         = {2057-3960},
      address      = {London},
      publisher    = {Nature Publ. Group},
      reportid     = {FZJ-2021-02547},
      pages        = {87},
      year         = {2021},
      abstract     = {Nuclear spins are among the potential candidates prospected
                      for quantum information technology. A recent breakthrough
                      enabled to atomically resolve their interaction with the
                      electron spin, the so-called hyperfine interaction, within
                      individual atoms utilizing scanning tunneling microscopy
                      (STM). Intriguingly, this was only realized for a few
                      species put on a two-layers thick MgO. Here, we
                      systematically quantify from first-principles the hyperfine
                      interactions of the whole series of 3d transition adatoms
                      deposited on various thicknesses of MgO, NaF, NaCl, h–BN,
                      and Cu2N films. We identify the adatom-substrate complexes
                      with the largest hyperfine interactions and unveil the main
                      trends and exceptions. We reveal the core mechanisms at
                      play, such as the interplay of the local bonding geometry
                      and the chemical nature of the thin films, which trigger
                      transitions between high- and low-spin states accompanied
                      with subtle internal rearrangements of the magnetic
                      electrons. By providing a general map of hyperfine
                      interactions, our work has immediate implications in future
                      STM investigations aiming at detecting and realizing quantum
                      concepts hinging on nuclear spins.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC / JSC},
      ddc          = {004},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$ /
                      I:(DE-Juel1)JSC-20090406},
      pnm          = {521 - Quantum Materials (POF4-521) / 511 - Enabling
                      Computational- $\&$ Data-Intensive Science and Engineering
                      (POF4-511)},
      pid          = {G:(DE-HGF)POF4-521 / G:(DE-HGF)POF4-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000662817700002},
      doi          = {10.1038/s41524-021-00556-y},
      url          = {https://juser.fz-juelich.de/record/893079},
}