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Title: Symmetry-mode analysis for intuitive observation of structure-property relationships in the lead-free antiferroelectric (1-x)AgNbO 3-xLiTaO 3

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]
  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) (SC-22)
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.
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. doi:10.1107/S2052252519007711.
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. doi:10.1107/S2052252519007711. https://www.osti.gov/servlets/purl/1571467.
@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}
}

Journal Article:
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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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    Works referencing / citing this record:

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    journal, August 2012

    • Prosandeev, Sergey; Wang, Dawei; Ren, Wei
    • Advanced Functional Materials, Vol. 23, Issue 2
    • DOI: 10.1002/adfm.201201467

    Lead-Free Antiferroelectric Silver Niobate Tantalate with High Energy Storage Performance
    journal, June 2017


    Rapid Lithium Insertion and Location of Mobile Lithium in the Defect Perovskite Li0.18Sr0.66Ti0.5Nb0.5O3
    journal, May 2012


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    Response of intergrown microstructure to an electric field and its consequences in the lead-free piezoelectric bismuth sodium titanate
    journal, March 2012


    A study of the crystal structures and the phase transitions of the ordered double perovskites Sr2ScSbO6 and Ca2ScSbO6
    journal, August 2012


    Silver Niobate Lead-Free Antiferroelectric Ceramics: Enhancing Energy Storage Density by B-Site Doping
    journal, December 2017

    • Zhao, Lei; Gao, Jing; Liu, Qing
    • ACS Applied Materials & Interfaces, Vol. 10, Issue 1
    • DOI: 10.1021/acsami.7b17382

    Displacive Ordering Transitions in Perovskite-Like AgNb 1/2 Ta 1/2 O 3
    journal, September 2010

    • Levin, I.; Woicik, J. C.; Llobet, A.
    • Chemistry of Materials, Vol. 22, Issue 17
    • DOI: 10.1021/cm101263p

    Large Electric Field-Induced Strain and Antiferroelectric Behavior in (1- x )(Na 0.5 Bi 0.5 )TiO 3 - x BaTiO 3 Ceramics
    journal, January 2011

    • Guo, Yiping; Liu, Yun; Withers, Ray L.
    • Chemistry of Materials, Vol. 23, Issue 2
    • DOI: 10.1021/cm102719k

    Structure of Ferroelectric Silver Niobate AgNbO 3
    journal, April 2011

    • Yashima, Masatomo; Matsuyama, Shota; Sano, Rikiya
    • Chemistry of Materials, Vol. 23, Issue 7
    • DOI: 10.1021/cm103389q

    Lead-free piezoceramics
    journal, October 2004

    • Saito, Yasuyoshi; Takao, Hisaaki; Tani, Toshihiko
    • Nature, Vol. 432, Issue 7013
    • DOI: 10.1038/nature03028

    Ferroelectric thin films: Review of materials, properties, and applications
    journal, September 2006

    • Setter, N.; Damjanovic, D.; Eng, L.
    • Journal of Applied Physics, Vol. 100, Issue 5
    • DOI: 10.1063/1.2336999

    AgNbO3: A lead-free material with large polarization and electromechanical response
    journal, June 2007

    • Fu, Desheng; Endo, Makoto; Taniguchi, Hiroki
    • Applied Physics Letters, Vol. 90, Issue 25
    • DOI: 10.1063/1.2751136

    Piezoelectric properties of lithium modified silver niobate perovskite single crystals
    journal, April 2008

    • Fu, Desheng; Endo, Makoto; Taniguchi, Hiroki
    • Applied Physics Letters, Vol. 92, Issue 17
    • DOI: 10.1063/1.2918837

    Dielectric, ferroelectric, and piezoelectric behaviors of AgNbO3–KNbO3 solid solution
    journal, November 2009

    • Fu, Desheng; Itoh, Mitsuru; Koshihara, Shin-ya
    • Journal of Applied Physics, Vol. 106, Issue 10
    • DOI: 10.1063/1.3259410

    Phase transitions in LixAg1−x(Nb0.5Ta0.5)O3 solid solutions
    journal, September 2010

    • Khan, H. U.; Sterianou, I.; Han, Y.
    • Journal of Applied Physics, Vol. 108, Issue 6
    • DOI: 10.1063/1.3485813

    Large strain and high energy storage density in orthorhombic perovskite (Pb0.97La0.02)(Zr1−x−ySnxTiy)O3 antiferroelectric thin films
    journal, October 2010

    • Sharifzadeh Mirshekarloo, Meysam; Yao, Kui; Sritharan, Thirumany
    • Applied Physics Letters, Vol. 97, Issue 14
    • DOI: 10.1063/1.3497193

    Ferroelectricity and electromechanical coupling in (1 − x )AgNbO 3 - x NaNbO 3 solid solutions
    journal, July 2011

    • Fu, Desheng; Arioka, Takahiro; Taniguchi, Hiroki
    • Applied Physics Letters, Vol. 99, Issue 1
    • DOI: 10.1063/1.3609234

    Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals
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    • Park, Seung-Eek; Shrout, Thomas R.
    • Journal of Applied Physics, Vol. 82, Issue 4
    • DOI: 10.1063/1.365983

    The effect of Li-substitution on the M-phases of AgNbO 3
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    • Khan, H. U.; Sterianou, I.; Miao, S.
    • Journal of Applied Physics, Vol. 111, Issue 2
    • DOI: 10.1063/1.3677871

    Temperature Evolution of the Crystal Structure of AgNbO 3
    journal, June 2003


    Investigation of structural, vibrational and ferroic properties of AgNbO 3 at room temperature using neutron diffraction, Raman scattering and density-functional theory
    journal, April 2015


    Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics
    journal, September 1998


    Structural investigation of AgNbO 3 phases using x-ray and neutron diffraction
    journal, April 2004


    Reverse Monte Carlo refinements of local displacive order in perovskites: AgNbO 3 case study
    journal, September 2010


    Ferroelectricity of Li-doped silver niobate (Ag, Li)NbO 3
    journal, February 2011


    Ferroelectric Ceramics: History and Technology
    journal, April 1999


    Improved Energy Storage Performance and Fatigue Endurance of Sr-Doped PbZrO 3 Antiferroelectric Thin Films
    journal, May 2009


    Theory of displacive phase transitions in minerals
    journal, April 1997