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@ARTICLE{Akola:5915,
      author       = {Akola, J. and Jones, R. O.},
      title        = {{E}xperimentally constrained density-functional
                      calculations of the amorphous structure of the prototypical
                      phase-change material {G}e2{S}b2{T}e5},
      journal      = {Physical review / B},
      volume       = {80},
      number       = {2},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-5915},
      pages        = {020201},
      year         = {2009},
      note         = {The experimental work was supported by the Japan Science
                      and Technology Agency, and the calculations were performed
                      on IBM BlueGene/L, BlueGene/P, and p690 computers in the
                      Forschungszentrum Julich with grants from the FZ Julich and
                      the John von Neumann Institute for Computing. R.O.J. thanks
                      SPring-8 and its staff for hospitality and support during a
                      research visit.},
      abstract     = {Phase change materials involve the rapid and reversible
                      transition between nanoscale amorphous (a-) and crystalline
                      (c-) spots in a polycrystalline film and play major roles in
                      the multimedia world, including nonvolatile computer memory.
                      The materials of choice are alloys of Ge, Sb, and Te, e.g.,
                      Ge2Sb2Te5 (GST) in digital versatile disk-random access
                      memory. There has been much speculation about the structure
                      of a- GST, but no model has yet received general acceptance.
                      Here we optimize the structure by combining the results of
                      density-functional calculations with high-energy x-ray
                      diffraction data and x-ray photoelectron spectroscopy (XPS)
                      measurements of the electronic densities of states to
                      determine the structure. The structure agrees very well with
                      available experimental data, including the differences in
                      the XPS data between the amorphous and crystalline
                      structures.},
      keywords     = {J (WoSType)},
      cin          = {IFF-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB781},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK414},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000268617500002},
      doi          = {10.1103/PhysRevB.80.020201},
      url          = {https://juser.fz-juelich.de/record/5915},
}