journal article·2021-02-17

Compositional ordering in relaxor ferroelectric Pb(BB′)O3 : Nearest neighbor approach

J. Zhang, L. Liu, A. A. Bokov, N. Zhang, D. Wang, Z.-G. Ye, C.-L. Jia

Physical Review B· Volume 103· Issue 5
Publisher page

Abstract

Relaxor ferroelectrics, which form a peculiar class of functional materials, are often composed of complex perovskites $\mathrm{Pb}({BB}^{\ensuremath{'}}){\mathrm{O}}3$, as represented by $\mathrm{Pb}({\mathrm{Mg}}1/3{\mathrm{Nb}}2/3){\mathrm{O}}3$ where the compositional ordering of Mg and Nb is believed to be essential to its relaxor properties. In this work, analysis using a first-principles-based model shows that, while the electrostatic interactions are important, the nearest neighbor assumption, which was used for metallic alloys, can be adopted to understand the compositional ordering in $\mathrm{Pb}({BB}^{\ensuremath{'}}){\mathrm{O}}3$. Numerical simulations with the Kawasaki Monte Carlo method can model the experimentally observed compositional ordering by maximizing the number of the unlike $B\text{\ensuremath{-}}{B}^{\ensuremath{'}}$ pairs (or the Bethe's parameter), which is the overriding factor that determines the ordering. Subtle points of configuration energy degeneracy are also discussed, which explains the partial disorder inherently present in such systems.
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Research context

OpenAlex topics: Ferroelectric and Piezoelectric Materials · Multiferroics and related materials · X-ray Diffraction in Crystallography

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

School of Microelectronics & State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China

College of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, China

Department of Chemistry and 4D LABS, Simon Fraser University, Burnaby, British Columbia V5A 1A6, Canada

Electronic Materials Research Laboratory–Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi'an Jiaotong University, Xi'an 710049, China

Ernst Ruska Center for Microscopy and Spectroscopy with Electrons, Research Center Jülich, D-52425 Jülich, Germany

Funding

National Natural Science Foundation of China · Natural Sciences and Engineering Research Council of Canada · Office of Naval Research · Natural Science Foundation of Guangxi Province · China Scholarship Council

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