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@ARTICLE{Akola:276212,
      author       = {Akola, J. and Beuneu, B. and Jones, R. O. and Jóvári, P.
                      and Kaban, I. and Kolář, J. and Voleská, I. and Wágner,
                      T.},
      title        = {{S}tructure of amorphous {A}g/{G}e/{S} alloys:
                      experimentally constrained density functional study},
      journal      = {Journal of physics / Condensed matter},
      volume       = {27},
      number       = {48},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2015-06677},
      pages        = {485304},
      year         = {2015},
      abstract     = {Density functional/molecular dynamics simulations have been
                      performed to determine structural and other properties of
                      amorphous Ag/Ge/S and Ge/S alloys. In the former, the
                      calculations have been combined with experimental data
                      (x-ray and neutron diffraction, extended x-ray absorption
                      fine structure). Ag/Ge/As alloys have high ionic
                      conductivity and are among the most promising candidates for
                      future memristor technology. We find excellent agreement
                      between the experimental results and large-scale (500 atoms)
                      simulations in Ag/Ge/S, and we compare and contrast the
                      structures of Ge/S and Ag/Ge/S. The calculated electronic
                      structures, vibrational densities of states, ionic
                      mobilities, and cavity distributions of the amorphous
                      materials are discussed and compared with data on
                      crystalline phases where available. The high mobility of Ag
                      in solid state electrolyte applications is related to the
                      presence of cavities and can occur via jumps to a
                      neighbouring vacant site.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000365346900006},
      doi          = {10.1088/0953-8984/27/48/485304},
      url          = {https://juser.fz-juelich.de/record/276212},
}