Single Crystal Study of Competing Rhombohedral and Monoclinic Order in Lead Zirconate Titanate

TL;DR

This study uses neutron diffraction on single crystals of PbZr1-xTixO3 to investigate the coexistence of rhombohedral and monoclinic phases near the morphotropic phase boundary, revealing monoclinic order enhancement by Ti substitution.

Contribution

It provides new insights into the phase coexistence and monoclinic order in PbZr1-xTixO3 near the morphotropic boundary, clarifying the nature of the phases present.

Findings

Coexistence of rhombohedral and monoclinic domains confirmed.

Monoclinic order is enhanced by Ti substitution.

A monoclinic phase with doubled unit cell is ruled out.

Abstract

Neutron diffraction data obtained on single crystals of PbZr1-xTixO3 with x = 0.325 and x = 0.460, which lie on the pseudorhombohedral side of the morphotropic phase boundary, suggest a coexistence of rhombohedral (R3m/R3c) and monoclinic (Cm) domains and that monoclinic order is enhanced by Ti substitution. A monoclinic phase with a doubled unit cell (Cc) is ruled out as the ground state.