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@PHDTHESIS{Shehada:1014931,
      author       = {Shehada, Sufyan},
      title        = {{A}b-initio investigation of the interplay between the
                      hyperfine interaction and complex magnetism at the
                      nanoscale},
      volume       = {272},
      school       = {RWTH Aachen University},
      type         = {Dissertation},
      address      = {Jülich},
      publisher    = {Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag},
      reportid     = {FZJ-2023-03486},
      isbn         = {978-3-95806-718-9},
      series       = {Schriften des Forschungszentrums Jülich Reihe
                      Schlüsseltechnologien / Key Technologies},
      pages        = {ix, xi, 119},
      year         = {2023},
      note         = {Dissertation, RWTH Aachen University, 2023},
      abstract     = {Groundbreaking advances in quantum technologies have
                      recently been achieved through the use of innovative
                      scanning tunneling microscopy techniques that demonstrate
                      nuclear magnetometry of single magnetic adatoms. The weak
                      hyperfine interaction between the nuclear and electron spins
                      is atomically resolved, representing a significant step
                      towards realizing quantum devices based on well-shielded
                      individual nuclear spins that are impervious to
                      environmental disturbances. Such nuclear spins could
                      represent an ideal realization of qubits constructed
                      atom-by-atom on surfaces. Notably, these experimental works
                      have so far only yielded successful measurements on the
                      hyperfine interaction for a selection of few chemical
                      species adsorbed on twolayer thick MgO deposited on a Ag
                      surface. This represents a rather unexplored topic of
                      interest to the broad quantum computational and experimental
                      community aimed at exploring hyperfine interactions and
                      nuclear spins to encode quantum information. To broaden the
                      scope of this emergent topic, we present an extensive
                      first-principles computational study of the hyperfine
                      interaction of the complete series of 3d transition-metal
                      adatoms deposited on diverse thicknesses of insulating thin
                      films of experimental interest, including MgO, NaF, NaCl,
                      h–BN, and Cu2N films. The investigation identifies the
                      atoms and substrates that trigger the most efficient
                      hyperfine interactions and uncovers the relevant trends.
                      Physical mechanisms are meticulously analyzed, and a
                      valuable map of the hyperfine interactions that will guide
                      corresponding experimental and theoretical communities is
                      summarized},
      cin          = {IAS-1 / PGI-1},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)3 / PUB:(DE-HGF)11},
      doi          = {10.34734/FZJ-2023-03486},
      url          = {https://juser.fz-juelich.de/record/1014931},
}