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@ARTICLE{Rushchanskii:903349,
      author       = {Rushchanskii, Konstantin and Blügel, Stefan and Ležaić,
                      Marjana},
      title        = {{O}rdering of {O}xygen {V}acancies and {R}elated
                      {F}erroelectric {P}roperties in {H}f{O} 2 − δ},
      journal      = {Physical review letters},
      volume       = {127},
      number       = {8},
      issn         = {0031-9007},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2021-05040},
      pages        = {087602},
      year         = {2021},
      abstract     = {Using density functional theory combined with an
                      evolutionary algorithm, we investigate ferroelectricity in
                      substoichiometric HfO2−δ with fixed composition δ=0.25.
                      We find that oxygen vacancies tend to cluster in the form of
                      two-dimensional extended defects, revealing several patterns
                      of local relative arrangements within an energy range of 100
                      meV per Hf atom. Two lowest-energy patterns result in polar
                      monoclinic structures with different transformation
                      properties. The lowest one elastically transforms to the
                      ferroelectric orthorhombic structure via a shear
                      deformation, overcoming an energy barrier, which is more
                      than twice lower than in the stoichiometric hafnia. The
                      second-lowest structure transforms at smaller volumes to a
                      nonpolar tetragonal one. We discuss the experimentally
                      observed wake-up effect, fatigue, and imprint in HfO2-based
                      ferroelectrics in terms of different local ordering of
                      oxygen-vacancy extended defects, which favor specific
                      crystallographic phases.},
      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       = {34477424},
      UT           = {WOS:000686914800016},
      doi          = {10.1103/PhysRevLett.127.087602},
      url          = {https://juser.fz-juelich.de/record/903349},
}