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Title: Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-x)AgNbO3-xLiTaO3

Abstract

Functional materials are of critical importance to electronic and smart devices. A deep understanding of the structure–property relationship is essential for designing new materials. In this work, instead of utilizing conventional atomic coordinates, a symmetry-mode approach is successfully used to conduct structure refinement of the neutron powder diffraction data of (1-x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics. This provides rich structural information that not only clarifies the controversial symmetry assigned to pure AgNbO3 but also explains well the detailed structural evolution of (1-x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics, and builds a comprehensive and straightforward relationship between structural distortion and electrical properties. It is concluded that there are four relatively large-amplitude major modes that dominate the distorted Pmc21 structure of pure AgNbO3, namely a Λ3 antiferroelectric mode, a T4+ a-a-c0 octahedral tilting mode, an H2 a0a0c+/a0a0c- octahedral tilting mode and a Γ4- ferroelectric mode. The H2 and Λ3 modes become progressively inactive with increasing x and their destabilization is the driving force behind the composition-driven phase transition between the Pmc21 and R3c phases. This structural variation is consistent with the trend observed in the measured temperature-dependent dielectric properties and polarization–electric field (P-E) hysteresis loops. The mode crystallography applied in thismore » study provides a strategy for optimizing related properties by tuning the amplitudes of the corresponding modes in these novel AgNbO3-based (anti)ferroelectric materials.« less

Authors:
 [1]; ORCiD logo [2];  [3];  [4]; ; ORCiD logo [1]; ORCiD logo; ; ;  [3]; ORCiD logo [3]; ; ORCiD logo; ;  [1]
+ Show Author Affiliations
  1. Australian National Univ., Canberra, ACT (Australia)
  2. Xi’an Jiaotong Univ., Xi’an, Shannxi (China); Australian National Univ., Canberra, ACT (Australia); Queen Mary Univ. of London, London (United Kingdom)
  3. Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW (Australia)
  4. Australian National Univ., Canberra, ACT (Australia); Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW (Australia)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Australian Research Council (ARC); International Science and Technology Cooperation Program of China; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1571467
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
IUCrJ
Additional Journal Information:
Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 2052-2525
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; anti-ferroelectricity; crystal engineering; inorganic chemistry; inorganic materials; materials science; phase transitions; symmetry-mode analysis

Citation Formats

Lu, Teng, Tian, Ye, Studer, Andrew, Narayanan, Narendirakumar, Li, Qian, Withers, Ray, Jin, Li, Mendez-González, Y., Peláiz-Barranco, A., Yu, Dehong, McIntyre, Garry J., Xu, Zhuo, Wei, Xiaoyong, Yan, Haixue, and Liu, Yun. Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-x)AgNbO3-xLiTaO3. United States: N. p., 2019. Web. doi:10.1107/S2052252519007711.
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Lu, Teng, Tian, Ye, Studer, Andrew, Narayanan, Narendirakumar, Li, Qian, Withers, Ray, Jin, Li, Mendez-González, Y., Peláiz-Barranco, A., Yu, Dehong, McIntyre, Garry J., Xu, Zhuo, Wei, Xiaoyong, Yan, Haixue, & Liu, Yun. Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-x)AgNbO3-xLiTaO3. United States. https://doi.org/10.1107/S2052252519007711
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Lu, Teng, Tian, Ye, Studer, Andrew, Narayanan, Narendirakumar, Li, Qian, Withers, Ray, Jin, Li, Mendez-González, Y., Peláiz-Barranco, A., Yu, Dehong, McIntyre, Garry J., Xu, Zhuo, Wei, Xiaoyong, Yan, Haixue, and Liu, Yun. Fri . "Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-x)AgNbO3-xLiTaO3". United States. https://doi.org/10.1107/S2052252519007711. https://www.osti.gov/servlets/purl/1571467.
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@article{osti_1571467,
title = {Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-x)AgNbO3-xLiTaO3},
author = {Lu, Teng and Tian, Ye and Studer, Andrew and Narayanan, Narendirakumar and Li, Qian and Withers, Ray and Jin, Li and Mendez-González, Y. and Peláiz-Barranco, A. and Yu, Dehong and McIntyre, Garry J. and Xu, Zhuo and Wei, Xiaoyong and Yan, Haixue and Liu, Yun},
abstractNote = {Functional materials are of critical importance to electronic and smart devices. A deep understanding of the structure–property relationship is essential for designing new materials. In this work, instead of utilizing conventional atomic coordinates, a symmetry-mode approach is successfully used to conduct structure refinement of the neutron powder diffraction data of (1-x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics. This provides rich structural information that not only clarifies the controversial symmetry assigned to pure AgNbO3 but also explains well the detailed structural evolution of (1-x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics, and builds a comprehensive and straightforward relationship between structural distortion and electrical properties. It is concluded that there are four relatively large-amplitude major modes that dominate the distorted Pmc21 structure of pure AgNbO3, namely a Λ3 antiferroelectric mode, a T4+ a-a-c0 octahedral tilting mode, an H2 a0a0c+/a0a0c- octahedral tilting mode and a Γ4- ferroelectric mode. The H2 and Λ3 modes become progressively inactive with increasing x and their destabilization is the driving force behind the composition-driven phase transition between the Pmc21 and R3c phases. This structural variation is consistent with the trend observed in the measured temperature-dependent dielectric properties and polarization–electric field (P-E) hysteresis loops. The mode crystallography applied in this study provides a strategy for optimizing related properties by tuning the amplitudes of the corresponding modes in these novel AgNbO3-based (anti)ferroelectric materials.},
doi = {10.1107/S2052252519007711},
journal = {IUCrJ},
number = 4,
volume = 6,
place = {United States},
year = {2019},
month = {6}
}
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https://doi.org/10.1107/S2052252519007711
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Figures / Tables:

Figure 1 Figure 1: The parent Ammm structure viewed along (a) the a axis and (b) the c axis.
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