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

Preprint

13 November 1999

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9911206

Abstract

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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Version 1, 1999-11-13, ArXiv
Published version: Physical Review B, 60 (21), 14496.

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