The
vibrational properties of β-SnWO4 at center
of the Brillouin zone are investigated by Raman at low temperature
and infrared spectroscopies in connexion with ab initio calculations.
In this cubic structure archetype
of new materials with ionic conductivity properties, all 29 optical
modes predicted by group theory are Raman-active. All lines have been
unambiguously identified on the basis of depolarization ratio measurements.
The phonon spectrum is calculated at the center of the Brillouin zone
by GGA pseudopotentials within the PWSCF/QE suite. A remarkable agreement
is obtained with the experimental frequencies, and a fairly good one
is also observed with the Raman scattering cross sections calculated
using LDA pseudopotentials for the internal modes of WO4
2– tetrahedra and the lattice modes as well. All
Raman lines are assigned for the first time, and the normal coordinates
characteristics are described. The whole results give a large credit
to the calculation of the phonon spectra in this structural arrangement
with such ions. The phonon density of states is deduced, and the characteristics
are explained on the basis of the phonon dispersions curves along
the [ξ00] and [ξξ0] high-symmetry directions of
the Brillouin zone.
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