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@ARTICLE{Jones:942,
      author       = {Jones, R. O. and Akola, J.},
      title        = {{D}ensity functional study of amorphous, liquid and
                      crystalline {G}e2{S}b2{T}e5: homopolar bonds and/or {AB}
                      alternation?},
      journal      = {Journal of physics / Condensed matter},
      volume       = {20},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-942},
      pages        = {465103},
      year         = {2008},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The amorphous, liquid and crystalline phases of the phase
                      change material Ge(2)Sb(2)Te(5) (GST) have been studied by
                      means of density functional/molecular dynamics simulations.
                      The large sample (460 atoms and 52 vacancies in the unit
                      cell) and long simulations (hundreds of picoseconds) provide
                      much new information. Here we extend our original analysis
                      (2007 Phys. Rev. B 76 235201) in important ways: partial
                      coordination numbers and radial distribution functions, bond
                      angle distributions, new local order parameters, vibration
                      frequencies, and the charges on atoms and vacancies. The
                      valence band densities of states in amorphous and
                      crystalline GST are compared with ones from x-ray
                      photoemission spectroscopy. The results for the liquid phase
                      are new and those for the crystalline phase much expanded.
                      GST shows pronounced AB alternation (A: Ge, Sb; B: Te),
                      especially in its amorphous phase, and ABAB squares play a
                      central role in the amorphous to crystalline transition. We
                      comment on earlier speculations concerning the nature of the
                      amorphous to crystalline transition.},
      keywords     = {J (WoSType)},
      cin          = {IAS-1 / IFF-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)VDB781 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:21693837},
      UT           = {WOS:000260469700004},
      doi          = {10.1088/0953-8984/20/46/465103},
      url          = {https://juser.fz-juelich.de/record/942},
}