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@ARTICLE{Jafari:886118,
      author       = {Jafari, Atefeh and Klobes, Benedikt and Sergueev, Ilya and
                      Moseley, Duncan H. and Manley, Michael E. and Dronskowski,
                      Richard and Deringer, Volker L. and Stoffel, Ralf P. and
                      Bessas, Dimitrios and Chumakov, Aleksandr I. and Rüffer,
                      Rudolf and Mahmoud, Abdelfattah and Bridges, Craig A. and
                      Daemen, Luke L. and Cheng, Yongqiang and Ramirez-Cuesta,
                      Anibal J. and Hermann, Raphael P.},
      title        = {{P}honon {S}pectroscopy in {A}ntimony and {T}ellurium
                      {O}xides},
      journal      = {The journal of physical chemistry / A},
      volume       = {124},
      number       = {39},
      issn         = {1520-5215},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2020-04281},
      pages        = {7869 - 7880},
      year         = {2020},
      abstract     = {α-Sb2O3 (senarmontite), β-Sb2O3 (valentinite), and
                      α-TeO2 (paratellurite) are compounds with pronounced
                      stereochemically active Sb and Te lone pairs. The
                      vibrational and lattice properties of each have been
                      previously studied but often lead to incomplete or
                      unreliable results due to modes being inactive in infrared
                      or Raman spectroscopy. Here, we present a study of the
                      relationship between bonding and lattice dynamics of these
                      compounds. Mössbauer spectroscopy is used to study the
                      structure of Sb in α-Sb2O3 and β-Sb2O3, whereas the
                      vibrational modes of Sb and Te for each oxide are
                      investigated using nuclear inelastic scattering, and further
                      information on O vibrational modes is obtained using
                      inelastic neutron scattering. Additionally, vibrational
                      frequencies obtained by density functional theory (DFT)
                      calculations are compared with experimental results in order
                      to assess the validity of the utilized functional. Good
                      agreement was found between DFT-calculated and experimental
                      density of phonon states with a $7\%$ scaling factor. The
                      Sb–O–Sb wagging mode of α-Sb2O3 whose frequency was not
                      clear in most previous studies is experimentally observed
                      for the first time at ∼340 cm–1. Softer lattice
                      vibrational modes occur in orthorhombic β-Sb2O3 compared to
                      cubic α-Sb2O3, indicating that the antimony bonds are
                      weakened upon transforming from the molecular α phase to
                      the layer-chained β structure. The resulting vibrational
                      entropy increase of 0.45 ± 0.1 kB/Sb2O3 at 880 K accounts
                      for about half of the α–β transition entropy. The
                      comparison of experimental and theoretical approaches
                      presented here provides a detailed picture of the lattice
                      dynamics in these oxides beyond the zone center and shows
                      that the accuracy of DFT is sufficient for future
                      calculations of similar material structures.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$},
      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)},
      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},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32894948},
      UT           = {WOS:000577149400002},
      doi          = {10.1021/acs.jpca.0c05060},
      url          = {https://juser.fz-juelich.de/record/886118},
}