Atomic reconfiguration among tri-state transition at ferroelectric/antiferroelectric phase boundaries in Pb(Zr,Ti)O3

Zhengqian Fu, Xuefeng Chen, Henchang Nie, Yanyu Liu, Jiawang Hong (), Tengfei Hu, Ziyi Yu, Zhenqin Li, Linlin Zhang, Heliang Yao, Yuanhua Xia, Zhipeng Gao, Zheyi An, Nan Zhang (), Fei Cao, Henghui Cai, Chaobin Zeng, Genshui Wang (), Xianlin Dong () and Fangfang Xu ()
Additional contact information
Zhengqian Fu: Chinese Academy of Sciences
Xuefeng Chen: Chinese Academy of Sciences
Henchang Nie: Chinese Academy of Sciences
Yanyu Liu: Beijing Institute of Technology
Jiawang Hong: Beijing Institute of Technology
Tengfei Hu: Chinese Academy of Sciences
Ziyi Yu: Chinese Academy of Sciences
Zhenqin Li: Chinese Academy of Sciences
Linlin Zhang: Chinese Academy of Sciences
Heliang Yao: Chinese Academy of Sciences
Yuanhua Xia: China Academy of Engineering Physics
Zhipeng Gao: China Academy of Engineering Physics
Zheyi An: Xi’an Jiaotong University
Nan Zhang: Xi’an Jiaotong University
Fei Cao: Chinese Academy of Sciences
Henghui Cai: Chinese Academy of Sciences
Chaobin Zeng: Hitachi High-Tech (Shanghai) Co., Ltd.
Genshui Wang: Chinese Academy of Sciences
Xianlin Dong: Chinese Academy of Sciences
Fangfang Xu: Chinese Academy of Sciences

Nature Communications, 2022, vol. 13, issue 1, 1-9

Abstract: Abstract Phase boundary provides a fertile ground for exploring emergent phenomena and understanding order parameters couplings in condensed-matter physics. In Pb(Zr1-xTix)O3, there are two types of composition-dependent phase boundary with both technological and scientific importance, i.e. morphotropic phase boundary (MPB) separating polar regimes into different symmetry and ferroelectric/antiferroelectric (FE/AFE) phase boundary dividing polar and antipolar dipole configurations. In contrast with extensive studies on MPB, FE/AFE phase boundary is far less explored. Here, we apply atomic-scale imaging and Rietveld refinement to directly demonstrate the intermediate phase at FE/AFE phase boundary exhibits a rare multipolar Pb-cations ordering, i.e. coexistence of antipolar or polar displacement, which manifests itself in both periodically gradient lattice spacing and anomalous initial hysteresis loop. In-situ electron/neutron diffraction reveals that the same parent intermediate phase can transform into either FE or AFE state depending on suppression of antipolar or polar displacement, coupling with the evolution of long-/short-range oxygen octahedra tilts. First-principle calculations further show that the transition between AFE and FE phase can occur in a low-energy pathway via the intermediate phase. These findings enrich the structural understanding of FE/AFE phase boundary in perovskite oxides.

Date: 2022
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DOI: 10.1038/s41467-022-29079-w

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