Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 21, Issue 48, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/21/48/485404
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Funding
- EPSRC [EP/F037481/1, EP/F036809/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F036809/1, EP/F037481/1] Funding Source: researchfish
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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 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 A(1g) 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.
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