% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Wdowik:11953,
      author       = {Wdowik, U.D. and Parlinski, K. and Chatterji, T. and Rols,
                      S. and Schober, H.},
      title        = {{L}attice dynamics of rhenium trioxide from the
                      quasiharmonic approximation},
      journal      = {Physical review / B},
      volume       = {82},
      number       = {10},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-11953},
      pages        = {104301},
      year         = {2010},
      note         = {Interdisciplinary Modeling Center ICM, Warsaw University,
                      Poland is acknowledged for providing the computer facilities
                      to support part of the present calculations under Grant No.
                      G28-12.},
      abstract     = {The quasiharmonic theory is applied to study the lattice
                      dynamics and thermal properties of rhenium trioxide, a
                      material exhibiting the negative thermal-expansion
                      phenomenon. Phonons are calculated at several external
                      pressures. The pressure dependence of the M, R, and
                      zone-center phonon modes is analyzed. Relying on the
                      Gruneisen formalism an influence of temperature on the M
                      phonon mode is investigated. The calculated free energy of
                      the system provides predictions for the temperature
                      dependence of such quantities as equilibrium volume and
                      crystal thermal expansivity. The mean-squared vibrations of
                      rhenium-trioxide atoms are investigated versus temperature
                      and pressure. Results of the calculations indicate a
                      softening of the M and R phonons with pressure and a large
                      negative Gruneisen constants for these modes. A decrease in
                      the crystal volume is observed up to 170 K. The
                      thermal-expansion coefficient shows a minimum in the
                      vicinity of 100 K which corresponds to a minimum of the
                      anisotropy in the oxygen thermal vibrations perpendicular to
                      the Re-O bond and along the bond. Anisotropy in the oxygen
                      Debye-Waller factors follows from the anisotropy of the
                      force constants at the oxygen site. Inelastic
                      neutron-scattering measurements performed at room
                      temperature are reported together with the generalized
                      phonon densities of states. A comparison between present
                      calculations and the experimental data as well as other
                      theoretical studies is provided.},
      keywords     = {J (WoSType)},
      cin          = {IFF-5 / IFF-4 / Jülich Centre for Neutron Science JCNS
                      (JCNS) ; JCNS},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB785 / I:(DE-Juel1)VDB784 /
                      I:(DE-Juel1)JCNS-20121112},
      pnm          = {BioSoft: Makromolekulare Systeme und biologische
                      Informationsverarbeitung / Großgeräte für die Forschung
                      mit Photonen, Neutronen und Ionen (PNI)},
      pid          = {G:(DE-Juel1)FUEK505 / G:(DE-Juel1)FUEK415},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000281720100003},
      doi          = {10.1103/PhysRevB.82.104301},
      url          = {https://juser.fz-juelich.de/record/11953},
}