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Effect of Local Structural Distortions on Antiferroelectric-Ferroelectric Phase Transition in Dilute Solid Solutions of K xNa1- xNbO3

Htet, Cho Sandar ; Manjón-Sanz, Alicia Maria ; Liu, Jue ; Kong, Jing ; Marlton, Frederick P. ; Nayak, Sanjib ; Jørgensen, Mads Ry Vogel LU orcid and Pramanick, Abhijit (2022) In Inorganic Chemistry 61(50). p.20277-20287
Abstract

The fundamental principles that govern antiferroelectric (AFE)-ferroelectric (FE) transitions are not well understood for many solid solutions of perovskite compounds. For example, crystal chemical considerations based on the average Goldschmidt tolerance factor or ionic polarizability do not precisely predict the boundary between the AFE and FE phases in dilute solid solutions of alkali niobates, such as KxNa1-xNbO3(x ≤ 0.02). Here, based on detailed structural analysis from neutron total scattering experiments, we provide insights about how the relative local distortions around the A- and B-sites of the ABO3perovskite structure affect the AFE/FE order of the average crystallographic phases... (More)

The fundamental principles that govern antiferroelectric (AFE)-ferroelectric (FE) transitions are not well understood for many solid solutions of perovskite compounds. For example, crystal chemical considerations based on the average Goldschmidt tolerance factor or ionic polarizability do not precisely predict the boundary between the AFE and FE phases in dilute solid solutions of alkali niobates, such as KxNa1-xNbO3(x ≤ 0.02). Here, based on detailed structural analysis from neutron total scattering experiments, we provide insights about how the relative local distortions around the A- and B-sites of the ABO3perovskite structure affect the AFE/FE order of the average crystallographic phases in KxNa1-xNbO3. We show that a higher (lower) ratio of B-site-centered distortions over A-site-centered distortions drives transition toward a long-range FE (AFE) phase, which is based on a competition between the long-range polarizing field of the Nb-O dipoles and the disordering effect of local distortions around the A-site. Our study provides a predictive tool for designing complex solid-solution perovskites with tunable (anti)ferroelectric polarization properties, which can be of interest for various energy-related applications such as high-density energy storage and solid-state cooling.

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author
; ; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Inorganic Chemistry
volume
61
issue
50
pages
11 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • pmid:36463497
  • scopus:85143489556
ISSN
0020-1669
DOI
10.1021/acs.inorgchem.2c02489
language
English
LU publication?
yes
id
344b4317-e59f-4e9a-bc8d-12d7e99891e0
date added to LUP
2023-01-30 11:32:15
date last changed
2025-03-03 13:04:22
@article{344b4317-e59f-4e9a-bc8d-12d7e99891e0,
  abstract     = {{<p>The fundamental principles that govern antiferroelectric (AFE)-ferroelectric (FE) transitions are not well understood for many solid solutions of perovskite compounds. For example, crystal chemical considerations based on the average Goldschmidt tolerance factor or ionic polarizability do not precisely predict the boundary between the AFE and FE phases in dilute solid solutions of alkali niobates, such as K<sub>x</sub>Na<sub>1-x</sub>NbO<sub>3</sub>(x ≤ 0.02). Here, based on detailed structural analysis from neutron total scattering experiments, we provide insights about how the relative local distortions around the A- and B-sites of the ABO<sub>3</sub>perovskite structure affect the AFE/FE order of the average crystallographic phases in K<sub>x</sub>Na<sub>1-x</sub>NbO<sub>3</sub>. We show that a higher (lower) ratio of B-site-centered distortions over A-site-centered distortions drives transition toward a long-range FE (AFE) phase, which is based on a competition between the long-range polarizing field of the Nb-O dipoles and the disordering effect of local distortions around the A-site. Our study provides a predictive tool for designing complex solid-solution perovskites with tunable (anti)ferroelectric polarization properties, which can be of interest for various energy-related applications such as high-density energy storage and solid-state cooling. <br/></p>}},
  author       = {{Htet, Cho Sandar and Manjón-Sanz, Alicia Maria and Liu, Jue and Kong, Jing and Marlton, Frederick P. and Nayak, Sanjib and Jørgensen, Mads Ry Vogel and Pramanick, Abhijit}},
  issn         = {{0020-1669}},
  language     = {{eng}},
  number       = {{50}},
  pages        = {{20277--20287}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Inorganic Chemistry}},
  title        = {{Effect of Local Structural Distortions on Antiferroelectric-Ferroelectric Phase Transition in Dilute Solid Solutions of K <sub>x</sub>Na<sub>1- x</sub>NbO<sub>3</sub>}},
  url          = {{http://dx.doi.org/10.1021/acs.inorgchem.2c02489}},
  doi          = {{10.1021/acs.inorgchem.2c02489}},
  volume       = {{61}},
  year         = {{2022}},
}