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@ARTICLE{Schie:860096,
      author       = {Schie, Marcel and Menzel, Stephan and Robertson, John and
                      Waser, R. and De Souza, Roger A.},
      title        = {{F}ield-enhanced route to generating anti-{F}renkel pairs
                      in {H}f{O} 2},
      journal      = {Physical review materials},
      volume       = {2},
      number       = {3},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2019-00882},
      pages        = {035002},
      year         = {2018},
      abstract     = {The generation of anti-Frenkel pairs (oxygen vacancies and
                      oxygen interstitials) in monoclinic and cubic HfO2 under an
                      applied electric field is examined. A thermodynamic model is
                      used to derive an expression for the critical field strength
                      required to generate an anti-Frenkel pair. The critical
                      field strength of EcraF∼101GVm−1 obtained for HfO2
                      exceeds substantially the field strengths routinely employed
                      in the forming and switching operations of resistive
                      switching HfO2 devices, suggesting that field-enhanced
                      defect generation is negligible. Atomistic simulations with
                      molecular static (MS) and molecular dynamic (MD) approaches
                      support this finding. The MS calculations indicated a high
                      formation energy of ΔEaF≈8eV for the infinitely separated
                      anti-Frenkel pair, and only a decrease to ΔEaF≈6eV for
                      the adjacent anti-Frenkel pair. The MD simulations showed no
                      defect generation in either phase for E<3GVm−1, and only
                      sporadic defect generation in the monoclinic phase (at
                      E=3GVm−1) with fast (trec<4ps) recombination. At even
                      higher E but below EcraF both monoclinic and cubic
                      structures became unstable as a result of field-induced
                      deformation of the ionic potential wells. Further MD
                      investigations starting with preexisting anti-Frenkel pairs
                      revealed recombination of all pairs within trec<1ps, even
                      for the case of neutral vacancies and charged interstitials,
                      for which formally there is no electrostatic attraction
                      between the defects. In conclusion, we find no physically
                      reasonable route to generating point-defects in HfO2 by an
                      applied field.},
      cin          = {PGI-7 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-7-20110106 / $I:(DE-82)080009_20140620$ /
                      $I:(DE-82)080012_20140620$},
      pnm          = {521 - Controlling Electron Charge-Based Phenomena
                      (POF3-521) / Modelling the Valency Change Memory Effect in
                      Resistive Switching Random Access Memory (RRAM)
                      $(jpgi70_20120501)$},
      pid          = {G:(DE-HGF)POF3-521 / $G:(DE-Juel1)jpgi70_20120501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000468106600001},
      doi          = {10.1103/PhysRevMaterials.2.035002},
      url          = {https://juser.fz-juelich.de/record/860096},
}