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@ARTICLE{Akola:5496,
      author       = {Akola, J. and Jones, R. O.},
      title        = {{S}tructure of amorphous {G}e8{S}b2{T}e11:
                      {G}e{T}e-{S}b2{T}e3 alloys and optical storage},
      journal      = {Physical review / B},
      volume       = {79},
      number       = {13},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-5496},
      pages        = {134118},
      year         = {2009},
      note         = {The calculations were performed on IBM Blue Gene/P and p6
                      575 computers in the FZ Julich with grants from the FZJ and
                      the John von Neumann Institute for Computing (NIC). We thank
                      S. Kohara, K. Kobayashi, and Y. Tsuchiya for providing
                      original data, and S. Kohara, T. Matsunaga, and N. Yamada
                      for helpful discussions.},
      abstract     = {The amorphous structure of Ge8Sb2Te11, an alloy used in the
                      Blu-ray Disc, the de facto successor to digital versatile
                      disk (DVD) optical storage, has been characterized by
                      large-scale (630 atoms, 0.4 ns)
                      density-functional/molecular-dynamics simulations using the
                      new PBEsol approximation for the exchange-correlation energy
                      functional. The geometry and electronic structure agree well
                      with available x-ray diffraction data and photoelectron
                      measurements. The total coordination numbers are Ge: 4.0,
                      Sb: 3.7, and Te: 2.9, and the Ge-Ge partial coordination
                      number is 0.7. Most atoms (particularly Sb) prefer
                      octahedral coordination but $42\%$ of Ge atoms are
                      "tetrahedral." Structural details, including ring
                      statistics, local coordination, and cavities $(12\%$ of
                      total volume), are strikingly similar to those of Ge2Sb2Te5,
                      which is used in DVD-random access memory. The presence of
                      less than $10\%$ Sb atoms leads to significant changes from
                      GeTe.},
      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:000265942800047},
      doi          = {10.1103/PhysRevB.79.134118},
      url          = {https://juser.fz-juelich.de/record/5496},
}