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@ARTICLE{Jafari:454537,
      author       = {Jafari, Atefeh and Klobes, Benedikt and Sergeev, 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     = {PUBDB-2021-00588},
      pages        = {7869 - 7880},
      year         = {2020},
      note         = {Waiting for fulltext},
      abstract     = {α-Sb2O3 (senarmontite), β-Sb$_2$O$_3$ (valentinite), and
                      α-TeO$_2$ (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-Sb$_2$O$_3$ and β-Sb$_2$O$_3$,
                      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-Sb$_2$O$_3$ 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-Sb$_2$O$_3$ compared to cubic α-Sb$_2$O$_3$, 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
                      k$_B$/Sb$_2$O$_3$ 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          = {DOOR ; HAS-User / FS-PET-S},
      ddc          = {530},
      cid          = {I:(DE-H253)HAS-User-20120731 /
                      I:(DE-H253)FS-PET-S-20190712},
      pnm          = {6212 - Quantum Condensed Matter: Magnetism,
                      Superconductivity (POF3-621) / 6G3 - PETRA III (POF3-622)},
      pid          = {G:(DE-HGF)POF3-6212 / G:(DE-HGF)POF3-6G3},
      experiment   = {EXP:(DE-H253)P-P01-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32894948},
      UT           = {WOS:000577149400002},
      doi          = {10.1021/acs.jpca.0c05060},
      url          = {https://bib-pubdb1.desy.de/record/454537},
}