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

S. Koval·R. Burriel·M. G. Stachiotti·M. Castro·R. L. Migoni·M. S. Moreno·A. Varela·C. O. Rodriguez
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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 Mössbauer recoilless fraction with the improved shell-model shows a good agreement with the experimental data as a function of temperature.

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S. Koval, R. Burriel, M. G. Stachiotti, M. Castro, R. L. Migoni, M. S. Moreno, A. Varela, C. O. Rodriguez. 1999-11-13. LAPW frozen-phonon calculation, shell model lattice dynamics and specific-heat measurement of SnO. https://doi.org/10.1103/physrevb.60.14496

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