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@ARTICLE{Herrmann:875055,
      author       = {Herrmann, Markus and Stoffel, Ralf P. and Sergueev, Ilya
                      and Wille, Hans-Christian and Leupold, Olaf and Ait
                      Haddouch, Mohammed and Sala, Gabriele and Abernathy, Doug L.
                      and Voigt, Jörg and Hermann, Raphaël P. and Dronskowski,
                      Richard and Friese, Karen},
      title        = {{L}attice {D}ynamics of {S}b 2 {S}e 3 from {I}nelastic
                      {N}eutron and {X}‐{R}ay {S}cattering},
      journal      = {Physica status solidi / B Basic research B},
      volume       = {257},
      number       = {6},
      issn         = {1521-3951},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2020-01776},
      pages        = {2000063},
      year         = {2020},
      abstract     = {The lattice dynamics of orthorhombic Sb2Se3 is studied by a
                      combination of inelastic neutron and 121Sb nuclear inelastic
                      scattering giving access to the total and Sb partial density
                      of phonon states (DPS). The Se partial DPS is determined
                      from the difference between the total and Sb partial DPS.
                      The total DPS is determined at 39, 150, and 300 K, and an
                      analysis of the temperature‐induced mode shifts in
                      combination with low‐temperature powder diffraction data
                      is provided. Using an earlier reported theoretical approach,
                      the corresponding total and partial DPS of Sb2Se3 are
                      calculated by first‐principles calculations. Herein, a
                      detailed analysis of the Grüneisen parameter,
                      element‐specific and bulk Debye temperatures, and the mean
                      force constants as derived from the experimental data and
                      discrete Fourier transform calculations is provided. In
                      general, the calculations underestimate the strength of the
                      covalent SbSe bonds.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {144 - Controlling Collective States (POF3-144) / 524 -
                      Controlling Collective States (POF3-524) / 6212 - Quantum
                      Condensed Matter: Magnetism, Superconductivity (POF3-621) /
                      6213 - Materials and Processes for Energy and Transport
                      Technologies (POF3-621) / 6G4 - Jülich Centre for Neutron
                      Research (JCNS) (POF3-623) / Quantum chemistry of functional
                      chalcogenide for phase-change memories and other
                      applications $(jara0033_20171101)$},
      pid          = {G:(DE-HGF)POF3-144 / G:(DE-HGF)POF3-524 /
                      G:(DE-HGF)POF3-6212 / G:(DE-HGF)POF3-6213 /
                      G:(DE-HGF)POF3-6G4 / $G:(DE-Juel1)jara0033_20171101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000527883000001},
      doi          = {10.1002/pssb.202000063},
      url          = {https://juser.fz-juelich.de/record/875055},
}