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@ARTICLE{Zhang:23242,
      author       = {Zhang, W. and Thiess, A. and Zalden, P. and Zeller, R. and
                      Dederichs, P.H. and Raty, J-Y. and Wuttig, M. and Blügel,
                      S. and Mazzarello, R.},
      title        = {{R}ole of vacancies in metal-insulator transitions of
                      crystalline phase-change materials},
      journal      = {Nature materials},
      volume       = {11},
      issn         = {1476-1122},
      address      = {Basingstoke},
      publisher    = {Nature Publishing Group},
      reportid     = {PreJuSER-23242},
      pages        = {952 - 956},
      year         = {2012},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The study of metal-insulator transitions (MITs) in
                      crystalline solids is a subject of paramount importance,
                      both from the fundamental point of view and for its
                      relevance to the transport properties of materials.
                      Recently, a MIT governed by disorder was observed in
                      crystalline phase-change materials. Here we report on
                      calculations employing density functional theory, which
                      identify the microscopic mechanism that localizes the
                      wavefunctions and is driving this transition. We show that,
                      in the insulating phase, the electronic states responsible
                      for charge transport are localized inside regions having
                      large vacancy concentrations. The transition to the metallic
                      state is driven by the dissolution of these vacancy clusters
                      and the formation of ordered vacancy layers. These results
                      provide important insights on controlling the wavefunction
                      localization, which should help to develop conceptually new
                      devices based on multiple resistance states.},
      cin          = {PGI-2 / IAS-1 / IAS-3 / PGI-1 / JARA-HPC},
      ddc          = {610},
      cid          = {I:(DE-Juel1)PGI-2-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      I:(DE-Juel1)IAS-3-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080012_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien /
                      Quantensimulation $f\u00fcr$ realistische
                      $Grenzfl\u00e4chen$ in Nanosystemen $(jiff02_20090701)$},
      pid          = {G:(DE-Juel1)FUEK412 / $G:(DE-Juel1)jiff02_20090701$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:23064498},
      UT           = {WOS:000310434600019},
      doi          = {10.1038/nmat3456},
      url          = {https://juser.fz-juelich.de/record/23242},
}