LAPW frozen-phonon calculation, shell model lattice dynamics and specific-heat measurement of SnO

Details LAPW frozen-phonon calculation, shell model lattice dynamics and specific-heat measurement of SnO LAPW frozen-phonon calculation, shell model lattice dynamics and specific-heat measurement of SnO

1999-11-13

arxiv.org/abs/cond-mat/9911206v1

Physics

Condensed Matter

11 pages, 1 figure. to appear in Phys. Rev. B (November 1999)

Scientific paper

10.1103/PhysRevB.60.14496

An ab-initio Linear Augmented Plane-Wave (LAPW) calculation of the zone-centered phonon frequencies of SnO has been performed. E$_g$ symmetry has been ascribed to the mode observed at 113 cm$^{-1}$ in Raman measurements, discarding a previous B$_{1g}$ assignement. The other phonon modes measured by Raman spectroscopy are also well reproduced. A new shell-model has also been developed, that gives good agreement of the zone-centered frequencies compared to the measured data and the LAPW results. Specific heat measurements have been performed between 5 K and 110 K. Computation of the specific heat and the M\"{o}ssbauer recoilless fraction with the improved shell-model shows a good agreement with the experimental data as a function of temperature.

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