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@ARTICLE{Volesk:22719,
      author       = {Voleská, I. and Akola, J. and Jovari, P. and Gutwirth, J.
                      and Wágner, T. and Vasileiadis, Th. and Yannopoulos, S. N.
                      and Jones, R. O.},
      title        = {{S}tructure, electronic, and vibrational properties of
                      glassy {G}a11{G}e11{T}e78: {E}xperimentally constrained
                      density functional study},
      journal      = {Physical review / B},
      volume       = {86},
      number       = {9},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-22719},
      pages        = {094108},
      year         = {2012},
      note         = {The calculations were performed on IBM Blue Gene/P and
                      Intel Xeon computers in the Forschungszentrum (FZ) Julich
                      with grants from the FZ Julich and the John von Neumann
                      Institute for Computing (NIC). J.A. acknowledges financial
                      support from the Academy of Finland through its Centres of
                      Excellence Program (Project No. 251748). S.N.Y. thanks G.
                      Voyiatzis for providing the Raman facility at FORTH/ICE-HT.
                      We are grateful for financial support from the Grants No.
                      CZ.1.07/2.3.00/20.00254 "Research Team for Advanced
                      Non-crystalline Materials" and No. CZ.1.07/2.3.00/30.0021
                      "Strengthening of Research and Development Teams at the
                      University of Pardubice," realized by the European Social
                      Fund and Ministry of Education, Youth and Sports of the
                      Czech Republic within the Education for Competitiveness
                      Operational Program. The German Research School for
                      Simulation Sciences is a joint venture of the FZ Julich and
                      RWTH Aachen University.},
      abstract     = {The atomic structure and electronic and vibrational
                      properties of glassy Ga11Ge11Te78 have been studied by
                      combining density functional (DF) simulations with x-ray
                      (XRD) and neutron diffraction (ND), extended x-ray
                      absorption fine structure (EXAFS), and Raman spectroscopies.
                      The final DF structure (540 atoms) was refined using reverse
                      Monte Carlo methods to reproduce the XRD and ND data as well
                      as Ge and Ga K-edge EXAFS spectra, while maintaining a
                      semiconducting band gap and a total energy close to the DF
                      minimum. The local coordination of Ga is tetrahedral, while
                      Ge has twice as many tetrahedral as defective octahedral
                      configurations. The average coordination numbers are Ga,
                      4.1, Ge, 3.8, and Te, 2.6. The chemical bonding around Ga
                      involves Ga 4s, Ga 4p, Te 5s, and Te 5p orbitals, and the
                      bond strengths show bonding close to covalent, as in Ge.
                      There are fewer Te chains and cavities than in amorphous Te,
                      and a prepeak in the structure factor at 1.0 angstrom(-1)
                      indicates medium-range order of the Ga/Ge network. Density
                      functional calculations show that contributions of Te-Te,
                      Ga-Te, and Ge-Te bonds dominate the experimental Raman
                      spectra in the 110-150 cm(-1) range.},
      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:000308689400001},
      doi          = {10.1103/PhysRevB.86.094108},
      url          = {https://juser.fz-juelich.de/record/22719},
}