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@ARTICLE{Akola:14666,
      author       = {Akola, J. and Larrucea, J. and Jones, R. O.},
      title        = {{P}olymorphism in phase-change materials: melt-quenched and
                      as-deposited amorphous structures in ${G}e_2$ ${S}b_2$
                      ${T}e_5$ from density functional calculations},
      journal      = {Physical review / B},
      volume       = {83},
      number       = {9},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-14666},
      pages        = {094113},
      year         = {2011},
      note         = {The calculations were performed on the Jugene (IBM Blue
                      Gene/P) and Juropa (Intel Xeon 5570) computers in the FZ
                      Julich with grants from the FZJ and the John von Neumann
                      Institute for Computing (NIC). We thank A. Filipponi for
                      calculating EXAFS from our partial PDF, S. Kohara, T.
                      Matsunaga, and N. Yamada for discussions and support, and
                      the Academy of Finland for funding.},
      abstract     = {The as-deposited (AD) amorphous structure of the prototype
                      phase change material Ge2Sb2Te5 (GST-225) has been studied
                      by density functional calculations for a 648-atom sample
                      generated by computer-aided deposition at 300 K. The AD
                      sample differs from a melt-quenched (MQ) sample in essential
                      ways: (1) Ge atoms are predominantly tetrahedrally
                      coordinated, and (2) homopolar and Ge-Sb bonds are more
                      common and reduce the number of ABAB squares (A = Ge, Sb; B
                      = Te), the characteristic building blocks of the material.
                      The first observation resolves the contradiction between
                      measured (EXAFS) and calculated Ge-Te bond lengths, and the
                      latter explains the very different crystallization speeds.
                      Sb and Te have higher chemical coordination than suggested
                      by the "8-N rule" of covalent networks (N is the number of
                      valence electrons). The EXAFS signal calculated for AD
                      agrees much better with experiment than that calculated for
                      MQ.},
      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},
      UT           = {WOS:000288211300003},
      doi          = {10.1103/PhysRevB.83.094113},
      url          = {https://juser.fz-juelich.de/record/14666},
}