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Sanjay D. Gupta, Sanjeev K. Gupta, Prafulla K. Jha and N. N. Ovsyuk A first principles lattice dynamics and Raman spectra of the ferroelastic rutile to CaCl2 phase transition in SnO2 at high pressure Journal of Raman Spectroscopy 44

Version of Record online: 1 MAR 2013 | DOI: 10.1002/jrs.4277

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We have studied the phonon dispersion curves (PDC), zone centre phonons and Raman and infrared intensities of rutile SnO2 up to pressure of 20 GPa. The ferroelastic transition from the rutile to CaCl2-type structure is confirmed. The soft mode behavior of Raman active B1g mode in the rutile structure was observed at transition pressure. We found that the results of the present calculations on PDC and the transition pressure are reproduced and compare very well with the available experimental data in contrast to previous calculations.

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