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@ARTICLE{Kalikka:19778,
      author       = {Kalikka, J. and Akola, J. and Jones, R. O. and Kohara, S.
                      and Usuki, T.},
      title        = {{A}morphous ${G}e_15{T}e_85:$ density functional,
                      high-energy x-ray and neutron diffraction study},
      journal      = {Journal of physics / Condensed matter},
      volume       = {24},
      issn         = {0953-8984},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {PreJuSER-19778},
      pages        = {015802},
      year         = {2012},
      note         = {The calculations were performed on Jugene (IBM Blue Gene/P)
                      and Juropa (Intel Xeon 5570) computers in the
                      Forschungszentrum Julich with grants from the FZJ and the
                      John von Neumann Institute for Computing (NIC). The
                      synchrotron radiation experiment was approved by the Japan
                      Synchrotron Radiation Research Institute (proposal No.
                      2006A1248). We thank the Academy of Finland and the Japan
                      Science and Technology Agency for funding.},
      abstract     = {The structure and electronic properties of amorphous
                      Ge(15)Te(85) have been studied by combining density
                      functional (DF) simulations with high-energy x-ray and
                      neutron diffraction measurements. Three models with 560
                      atoms have been constructed using reverse Monte Carlo
                      methods constrained to (1) agree with the experimental
                      structure factors S(Q), and have (2) energies close to the
                      DF minimum and (3) a semiconducting band structure. The best
                      structure is based on the melt-quenched DF structure and has
                      a small number of Ge-Ge bonds. It shows interlocking
                      networks of Te and GeTe with a significant fraction
                      $(22-24\%)$ of voids (cavities). Ge occurs with both
                      tetrahedral and 3 + 3 defective octahedral configurations,
                      and the coordination of Te is slightly higher than indicated
                      by the '8 - N rule' (N is the number of valence electrons).
                      The GeTe network includes clusters of ABAB squares (A = Ge,
                      B = Te), and the bonding is characterized by the chemical
                      bond orders.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:22155923},
      UT           = {WOS:000298542500019},
      doi          = {10.1088/0953-8984/24/1/015802},
      url          = {https://juser.fz-juelich.de/record/19778},
}