Structural Origin of Morphotropic Phase Boundary in Advanced Perovskite Ferroelectric Oxides
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide Ferroelectric oxides PbZr 1– x Ti x O 3 (PZT) with the ABO 3 perovskite structure exhibit exceptional polarization responses near their morphotropic phase boundary (MPB), yet the chemical origin of this behavior remains unclear. Here, we show that, in a prototypical composition, 0.05Pb(Mn 1/3 Sb 2/3 )O 3 –0.95PbZr 0.52 Ti 0.48 O 3, this origin arises from coupled effects of B-site chemical ordering and multi-ion displacement heterogeneity-related disordering. Pronounced anti-self-clustering of Zr and Ti forms a short-range chemical ordering driven by the mismatch between ionic Zr–O and more covalent Ti–O bonds, generating a soft–hard compatible BO 6 network that reduces local stress, which facilitates polarization rotation and switching. Simultaneously, A-site, B-site, and oxygen ions display significant, directionally distinct off-center displacements, producing continuous local monoclinic polar states (M A –M B ) with coplanar polarization vectors and nanoscale domains with mobile walls. These results show that PZT’s extraordinary response emerges from a unity-of-opposites relationship that balances rigidity and flexibility through compatible bonding and multi-ion displacements, offering guidance for designing high-performance ferroelectrics.
DOI: 10.1021/jacs.5c22401
Authors: Yajun Yue, Fengjin Qu, Giuseppe Viola, Bing Han, Marcin Krynski, Takashi Honda, Qifeng Zheng, Zimeng Hu, Isaac Abrahams, Haixue Yan
Institutions: South China Normal University, Chinese Academy of Sciences, China Spallation Neutron Source, Institute of High Energy Physics, Spallation Neutron Source, Queen Mary University of London, Shanghai Institute of Ceramics, Warsaw University of Technology, High Energy Accelerator Research Organization, Japan Proton Accelerator Research Complex
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: Queen Mary University of London, Japan Proton Accelerator Research Complex, National Natural Science Foundation of China, Chinese Academy of Sciences, Politechnika Warszawska, High Energy Accelerator Research Organization, Engineering and Physical Sciences Research Council, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Institute of High Energy Physics, Basic and Applied Basic Research Foundation of Guangdong Province, High Energy Physics
OpenAlex ID: W7128801236