Victor Milman et al 2009 J. Phys.: Condens. Matter 21 485404 doi:10.1088/0953-8984/21/48/485404
Victor Milman1, Alexander Perlov1, Keith Refson2, Stewart J Clark3, Jacob Gavartin1 and Bjoern Winkler4
Show affiliationsWe 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 50 GPa. We predict a transition to a fluorite-type cubic structure at 37 GPa 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.
71.20.Ps Other inorganic compounds
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
63.20.D- Phonon states and bands, normal modes, and phonon dispersion
78.30.Hv Other nonmetallic inorganics
63.70.+h Statistical mechanics of lattice vibrations and displacive phase transitions
Issue 48 (2 December 2009)
Received 23 September 2009
Published 6 November 2009
Victor Milman et al 2009 J. Phys.: Condens. Matter 21 485404
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