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@ARTICLE{Akola:151455,
      author       = {Akola, J. and Jóvári, P. and Kaban, I. and Voleská, I.
                      and Kolář, J. and Wágner, T. and Jones, R. O.},
      title        = {{S}tructure, electronic, and vibrational properties of
                      amorphous {A}s{S}2 and {A}g{A}s{S}2: {E}xperimentally
                      constrained density functional study},
      journal      = {Physical review / B},
      volume       = {89},
      number       = {6},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-01401},
      pages        = {064202},
      year         = {2014},
      abstract     = {Density functional/molecular dynamics simulations and
                      experimental data (x-ray and neutron diffraction, extended
                      x-ray absorption fine structure) have been combined to
                      determine structural and other properties of amorphous AsS2
                      and AgAsS2. These semiconductors represent the two small
                      regions of the Ag-As-S ternary diagram where homogeneous
                      glasses form, and they have quite different properties,
                      including ionic conductivities. We find excellent agreement
                      between the experimental results and large-scale (over 500
                      atoms) simulations, and we compare and contrast the
                      structures of AsS2 and AgAsS2. 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 coupled to the
                      large cavity volume in AsS2 and local modifications of the
                      covalent As-S network in the presence of Ag.},
      cin          = {PGI-1 / IAS-1 / JARA-HPC / GRS},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      $I:(DE-82)080012_20140620$ / I:(DE-588b)1026307295},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000332405000003},
      doi          = {10.1103/PhysRevB.89.064202},
      url          = {https://juser.fz-juelich.de/record/151455},
}