We present the results of a plane wave based density functional study of the structure and properties of tetragonal zirconia in the range of pressures from 0 to 50GPa. We predict a transition to a fluorite-type cubic structure at 37GPa which is likely to be of a soft mode origin and is accompanied by a power law decrease of the frequency of the Raman-active A1g mode. A detailed study of the pressure effect on phonon modes is given, including theoretical Raman spectra and their pressure dependence. Our results provide a consistent picture of the pressure-induced phase transition in tetragonal zirconia. © 2009 IOP Publishing Ltd.
CITATION STYLE
Milman, V., Perlov, A., Refson, K., Clark, S. J., Gavartin, J., & Winkler, B. (2009). Structural, electronic and vibrational properties of tetragonal zirconia under pressure: A density functional theory study. Journal of Physics Condensed Matter, 21(48). https://doi.org/10.1088/0953-8984/21/48/485404
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