Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study
Victor MilmanA. Ya. PerlovKeith RefsonRutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, UKStewart J. ClarkDepartment of Physics, University of Durham, South Road, Durham DH1 3LE, UKJacob GavartinB. WinklerInstitut für Geowissenschaften, Abteilung Kristallographie, Johann Wolfgang Goethe-Universität Frankfurt, Altenhöferallee 1, D-60438, Frankfurt am Main, Germany
2009en
ABI
Abstract
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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