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@ARTICLE{Rushchanskii:858496,
      author       = {Rushchanskii, Konstantin and Blügel, Stefan and Ležaić,
                      Marjana},
      title        = {{R}outes for increasing endurance and retention in {H}f{O}
                      2 -based resistive switching memories},
      journal      = {Physical review materials},
      volume       = {2},
      number       = {11},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2018-07368},
      pages        = {115002},
      year         = {2018},
      abstract     = {We investigate metastable and thermodynamically stable
                      phases that can be expected to occur in electroformed
                      filaments in resistively switching hafnia, and discuss their
                      relevance for the switching process. To this end, we conduct
                      a study, based on density functional theory combined with an
                      evolutionary algorithm determining the composition-dependent
                      (meta)stable phases in HfOx, focusing on the region 0<x<2.
                      We find that oxygen vacancies in hafnia tend to form regular
                      patterns, which leads to periodic metastable structures
                      featuring one-dimensional open channels, thus favoring ionic
                      conductivity in the host material, i.e., oxygen migration.
                      The band gap of such structures is systematically lowered
                      with increasing oxygen deficiency, resulting in metallic
                      behavior when oxygen migrates out of the channels. Moreover,
                      we find that the solubility of oxygen in metallic Hf is very
                      high, up to one oxygen per six metallic atoms, the
                      concentration corresponding to a thermodynamically stable
                      and ordered metallic compound, Hf6O. Therefore, thick enough
                      metallic capping of Hf could play the role of an active
                      electrode for hosting oxygen which migrates out of HfO2. In
                      combination with reversible oxygen migration in predicted
                      suboxide phases, this should lead to robust resistive memory
                      cells with high endurance and long retention.},
      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          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) / Ab
                      initio study of novel multiferroic materials
                      $(jiff38_20090701)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jiff38_20090701$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000451589500005},
      doi          = {10.1103/PhysRevMaterials.2.115002},
      url          = {https://juser.fz-juelich.de/record/858496},
}