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@ARTICLE{Welnic:50025,
      author       = {Welnic, W. and Pamungkas, A. and Detemple, R. and Steimer,
                      Ch. and Blügel, S. and Wuttig, M.},
      title        = {{U}nravelling the interplay of local structure and physical
                      properties in phase-change materials},
      journal      = {Nature materials},
      volume       = {5},
      issn         = {1476-1122},
      address      = {Basingstoke},
      publisher    = {Nature Publishing Group},
      reportid     = {PreJuSER-50025},
      pages        = {56},
      year         = {2006},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {As the chemical bonds in a covalent semiconductor are
                      independent of long-range order, semiconductors generally
                      have similar local arrangements not only in the crystalline,
                      but also in the amorphous phase. In contrast, the compound
                      Ge2Sb2Te5, which is a prototype phase-change material used
                      in optical and electronic data storage, has been shown to
                      undergo a profound change in local order on amorphization.
                      In this work, ab initio ground state calculations are used
                      to unravel the origin of the local order in the crystalline
                      cubic and the amorphous phase of GeSbTe alloys and the
                      resulting physical properties. Our study shows that this
                      class of materials is characterized by two competing
                      structures with similar energy but different local order and
                      different physical properties. We explain both the local
                      distortions found in the crystalline phase and the
                      occurrence of octahedral and tetrahedral coordination in the
                      amorphous state. Although the atomic rearrangement is most
                      pronounced for the Ge atoms, the strongest change of the
                      electronic states affects the Te states close to the Fermi
                      energy, resulting in a pronounced change of electronic
                      properties such as an increased energy gap.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I / JARA-SIM},
      ddc          = {610},
      cid          = {I:(DE-Juel1)VDB30 / I:(DE-Juel1)VDB1045},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Chemistry, Physical / Materials Science, Multidisciplinary
                      / Physics, Applied / Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000234379000017},
      doi          = {10.1038/nmat1539},
      url          = {https://juser.fz-juelich.de/record/50025},
}