title: Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study.
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.
authors.affiliation: Accelrys, 334 Science Park, Cambridge CB4 0WN, UK.
authors.forename: Victor
authors.initials: V
authors.lastname: Milman
authors.forename: Alexander
authors.initials: A
authors.lastname: Perlov
authors.forename: Keith
authors.initials: K
authors.lastname: Refson
authors.forename: Stewart J
authors.initials: SJ
authors.lastname: Clark
authors.forename: Jacob
authors.initials: J
authors.lastname: Gavartin
authors.forename: Bjoern
authors.initials: B
authors.lastname: Winkler