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@ARTICLE{Shehada:908782,
      author       = {Shehada, Sufyan and dos Santos Dias, Manuel and Abusaa,
                      Muayad and Lounis, Samir},
      title        = {{I}nterplay of magnetic states and hyperfine fields of iron
                      dimers on {M}g{O}(001)},
      journal      = {Journal of physics / Condensed matter},
      volume       = {34},
      number       = {38},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2022-02836},
      pages        = {385802},
      year         = {2022},
      abstract     = {Individual nuclear spin states can have very long lifetimes
                      and could be useful as qubits. Progress in this direction
                      was achieved on MgO/Ag(001) via detection of the hyperfine
                      interaction (HFI) of Fe, Ti and Cu adatoms using scanning
                      tunneling microscopy. Previously, we systematically
                      quantified from first-principles the HFI for the whole
                      series of 3d transition adatoms (Sc-Cu) deposited on various
                      ultra-thin insulators, establishing the trends of the
                      computed HFI with respect to the filling of the magnetic s-
                      and d-orbitals of the adatoms and on the bonding with the
                      substrate. Here we explore the case of dimers by
                      investigating the correlation between the HFI and the
                      magnetic state of free standing Fe dimers, single Fe adatoms
                      and dimers deposited on a bilayer of MgO(001). We find that
                      the magnitude of the HFI can be controlled by switching the
                      magnetic state of the dimers. For short Fe-Fe distances, the
                      antiferromagnetic state enhances the HFI with respect to
                      that of the ferromagnetic state. By increasing the distance
                      between the magnetic atoms, a transition toward the opposite
                      behavior is observed. Furthermore, we demonstrate the
                      ability to substantially modify the HFI by atomic control of
                      the location of the adatoms on the substrate. Our results
                      establish the limits of applicability of the usual hyperfine
                      hamiltonian and we propose an extension based on multiple
                      scattering processes.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {35835084},
      UT           = {WOS:000828870400001},
      doi          = {10.1088/1361-648X/ac8135},
      url          = {https://juser.fz-juelich.de/record/908782},
}