High pressure phases in highly piezoelectric Pb(Zr0.52Ti0.48)O3

TL;DR

This study identifies two new pressure-induced phase transitions in Pb(Zr0.52Ti0.48)O3, revealing complex structural behavior under high pressure through experimental and computational methods.

Contribution

It reports novel high-pressure phases in Pb(Zr0.52Ti0.48)O3 and combines experimental observations with first-principles calculations to elucidate the structural evolution.

Findings

Monoclinic to rhombohedral transition at 2-3 GPa

Rhombohedral R1 to R2 transition at 6-7 GPa

R2 acts as a structural bridge between R3m and R-3c phases

Abstract

Two novel room-temperature phase transitions are observed, via synchrotron x-ray diffraction and Raman spectroscopy, in the Pb(Zr0.52Ti0.48)O3 alloy under hydrostatic pressures up to 16 GPa. A monoclinic (M)-to-rhombohedral (R1) phase transition takes place around 2-3 GPa, while this R1 phase transforms into another rhombohedral phase, R2, at about 6-7 GPa. First-principles calculations assign the R3m and R3c symmetry to R1 and R2, respectively, and reveal that R2 acts as a pressure-induced structural bridge between the polar R3m and a predicted antiferrodistortive R-3c phase.