Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO3

Sandar Htet, Cho; Nayak, Sanjib; Manjón-Sanz, Alicia; Liu, Jue; Kong, Jing; Risskov Sørensen, Daniel; Marlton, Frederick; Ry Vogel Jørgensen, Mads; Pramanick, Abhijit

doi:10.1103/physrevb.105.174113

Title: Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO 3

Journal Article · Tue May 31 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.174113· OSTI ID:1871099

^[1]; Nayak, Sanjib ^[2];

^[3];

^[3]; Kong, Jing ^[1];

^[4]; Marlton, Frederick ^[5];

^[4]; Pramanick, Abhijit ^[1]

City Univ. of Hong Kong (Hong Kong)
City Univ. of Hong Kong (Hong Kong); Indian Inst. of Technology (IIT), Madras (India)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Aarhus Univ. (Denmark); Lund Univ. (Sweden)
Univ. of Sydney, NSW (Australia)

Sodium niobate (NaNbO₃ or NN) is described as “the most complex perovskite system,” which exhibits transitions between, as well as coexistence of, several ferroelectrics (FE) and antiferroelectric (AFE) phases at different temperatures. Recently, solid solutions of NN with stabilized AFE phases(s) have gained attention for energy-related applications, such as high-density energy storage and electrocaloric cooling. A better understanding of the atomic mechanisms responsible for AFE/FE phase transitions in NaNbO₃ can enable a more rational design of its solid-solution systems with tunable functional properties. In this work, we have investigated changes in the average and local atomic structure of NN using a combination of x-ray/neutron diffraction and neutron pair-distribution function (PDF) analyses. The Rietveld refinement of the x-ray/neutron-diffraction patterns indicates a coexistence of the FE Q (P2₁ma) and AFE P (Pbma) phases in the temperature range of 300 K ≤ T ≤ 615K, while PDF analysis indicated that the local structure (r < 8Å) is better described by a P2₁ma symmetry. Above 615 K, the average structure transitions to an AFE R phase (Pmmn or Pnma), while PDF analysis shows an increased disordering of the octahedral distortions and Na displacements at the local scale. These results indicate that the average P/Q/R phase transitions in NN can be described as a result of complex ordering of distorted octahedral tilts at the nanoscale and off-centered displacements of the Na atoms.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; Swedish Research Council (SRC); Vinnova; Swedish Research Council (SRC) (Formas); NUFI Grant

Grant/Contract Number:: AC05-00OR22725; 2018–07152; 2018–04969; 2019–02496; 4059-00009B; IPTS-27376

OSTI ID:: 1871099

Journal Information:: Physical Review. B, Vol. 105, Issue 17; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (44)

The fast azimuthal integration Python library: pyFAI Ashiotis, Giannis; Deschildre, Aurore; Nawaz, Zubair Journal of Applied Crystallography, Vol. 48, Issue 2 https://doi.org/10.1107/S1600576715004306	journal	March 2015
Local structure of NaNbO $_{3}$ : A neutron scattering study Jiang, Lu; Mitchell, D. C.; Dmowski, W. Physical Review B, Vol. 88, Issue 1 https://doi.org/10.1103/PhysRevB.88.014105	journal	July 2013
Ferroelectric-relaxor crossover induce large electrocaloric effect with ultrawide temperature span in NaNbO ₃ -based lead-free ceramics Li, Feng; Li, Kai; Long, Mingsheng Applied Physics Letters, Vol. 118, Issue 4 https://doi.org/10.1063/5.0038506	journal	January 2021
POWGEN: rebuild of a third-generation powder diffractometer at the Spallation Neutron Source Huq, Ashfia; Kirkham, Melanie; Peterson, Peter F. Journal of Applied Crystallography, Vol. 52, Issue 5 https://doi.org/10.1107/S160057671901121X	journal	October 2019
Polymorphism in Micro-, Submicro-, and Nanocrystalline NaNbO ₃ Shiratori, Yosuke; Magrez, Arnaud; Dornseiffer, Jürgen The Journal of Physical Chemistry B, Vol. 109, Issue 43 https://doi.org/10.1021/jp052974p	journal	October 2005
Modulated phases in NaNbO ₃ : Raman scattering, synchrotron x-ray diffraction, and dielectric investigations Yuzyuk, Yu I.; Simon, P.; Gagarina, E. Journal of Physics: Condensed Matter, Vol. 17, Issue 33 https://doi.org/10.1088/0953-8984/17/33/003	journal	August 2005
Temperature-dependent Raman scattering studies in NaNbO3 ceramics Lima, R. J. C.; Freire, P. T. C.; Sasaki, J. M. Journal of Raman Spectroscopy, Vol. 33, Issue 8 https://doi.org/10.1002/jrs.897	journal	January 2002
The structures of sodium niobate between 480° and 575°C, and their relevance to soft-phonon modes Ahtee, M.; Glazer, A. M.; Megaw, H. D. Philosophical Magazine, Vol. 26, Issue 4 https://doi.org/10.1080/14786437208226972	journal	October 1972
The high-temperature phases of sodium niobate and the nature of transitions in pseudosymmetric structures Lefkowitz, I.; Łukaszewicz, K.; Megaw, H. D. Acta Crystallographica, Vol. 20, Issue 5 https://doi.org/10.1107/S0365110X66001592	journal	May 1966
The low-temperature phase transition of sodium niobate and the structure of the low-temperature phase, N Darlington, C. N. W.; Megaw, H. D. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 29, Issue 10 https://doi.org/10.1107/S0567740873006308	journal	October 1973
Direct evidence of an incommensurate phase in NaNbO ₃ and its implication in NaNbO ₃ -based lead-free antiferroelectrics Guo, Hanzheng; Shimizu, Hiroyuki; Randall, Clive A. Applied Physics Letters, Vol. 107, Issue 11 https://doi.org/10.1063/1.4930067	journal	September 2015
The structure of sodium niobate at room temperature, and the problem of reliability in pseudosymmetric structures Sakowski-Cowley, A. C.; Łukaszewicz, K.; Megaw, H. D. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 25, Issue 5 https://doi.org/10.1107/S0567740869003141	journal	May 1969
Raman scattering investigations of the antiferroelectric-ferroelectric phase transition of NaNbO3 Shen, Z. X.; Wang, X. B.; Kuok, M. H. Journal of Raman Spectroscopy, Vol. 29, Issue 5 https://doi.org/10.1002/(SICI)1097-4555(199805)29:5%3C379::AID-JRS249%3E3.0.CO;2-F	journal	May 1998
On the lattice parameters of sodium niobate at room temperature and above Darlington, C. N. W.; Knight, K. S. Physica B: Condensed Matter, Vol. 266, Issue 4 https://doi.org/10.1016/S0921-4526(99)00043-5	journal	June 1999
Rietveld refinement guidelines McCusker, L. B.; Von Dreele, R. B.; Cox, D. E. Journal of Applied Crystallography, Vol. 32, Issue 1 https://doi.org/10.1107/S0021889898009856	journal	February 1999
High temperature Raman study of phase transitions in antiferroelectric NaNbO3 Wang, X. B.; Shen, Z. X.; Hu, Z. P. Journal of Molecular Structure, Vol. 385, Issue 1 https://doi.org/10.1016/S0022-2860(96)09397-0	journal	November 1996
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037	journal	September 2012
GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
Local stabilisation of polar order at charged antiphase boundaries in antiferroelectric (Bi _0.85 Nd _0.15 )(Ti _0.1 Fe _0.9 )O ₃ MacLaren, Ian; Wang, LiQiu; Morris, Owen APL Materials, Vol. 1, Issue 2 https://doi.org/10.1063/1.4818002	journal	August 2013
Lead-free antiferroelectric: xCaZrO ₃ -(1 − x)NaNbO ₃ system (0 ≤ x ≤ 0.10) Shimizu, Hiroyuki; Guo, Hanzheng; Reyes-Lillo, Sebastian E. Dalton Transactions, Vol. 44, Issue 23 https://doi.org/10.1039/C4DT03919J	journal	January 2015
Large recoverable energy density with excellent thermal stability in Mn-modified NaNbO ₃ -CaZrO ₃ lead-free thin films Luo, Bingcheng; Dong, Huijuan; Wang, Danyang Journal of the American Ceramic Society, Vol. 101, Issue 8 https://doi.org/10.1111/jace.15528	journal	March 2018
High-temperature phases of NaNbO ₃ and NaTaO ₃ Darlington, C. N. W.; Knight, K. S. Acta Crystallographica Section B Structural Science, Vol. 55, Issue 1 https://doi.org/10.1107/S010876819800963X	journal	February 1999
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
A perovskite lead-free antiferroelectric xCaHfO ₃ -(1-x) NaNbO ₃ with induced double hysteresis loops at room temperature Gao, Lisheng; Guo, Hanzheng; Zhang, Shujun Journal of Applied Physics, Vol. 120, Issue 20 https://doi.org/10.1063/1.4968790	journal	November 2016
The Polar Phase of NaNbO ₃ : A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations Johnston, Karen E.; Tang, Chiu C.; Parker, Julia E. Journal of the American Chemical Society, Vol. 132, Issue 25 https://doi.org/10.1021/ja101860r	journal	June 2010
A New Series of Oxygen-Deficient Perovskites in the NaTi _x Nb _1- _x O _3-0.5 _x System: Synthesis, Crystal Chemistry, and Energetics Xu, Hongwu; Su, Yali; Balmer, M. Lou Chemistry of Materials, Vol. 15, Issue 9 https://doi.org/10.1021/cm020963s	journal	May 2003
93Nb NMR and DFT investigation of the polymorphs of NaNbO3 Johnston, Karen E.; Griffin, John M.; Walton, Richard I. Physical Chemistry Chemical Physics, Vol. 13, Issue 16 https://doi.org/10.1039/c1cp20258h	journal	January 2011
Study of the low-frequency Raman scattering in NaNbO ₃ crystal Bouziane, E.; Fontana, M. D.; Ayadi, M. Journal of Physics: Condensed Matter, Vol. 15, Issue 9 https://doi.org/10.1088/0953-8984/15/9/302	journal	February 2003
Realizing Stable Relaxor Antiferroelectric and Superior Energy Storage Properties in (Na _1-x/2 La _{x /2} )(Nb _1-x Ti _x )O ₃ Lead-Free Ceramics through A/B-Site Complex Substitution Chen, Jun; Qi, He; Zuo, Ruzhong ACS Applied Materials & Interfaces, Vol. 12, Issue 29 https://doi.org/10.1021/acsami.0c09876	journal	July 2020
Competing antiferroelectric and ferroelectric interactions in $Na Nb O_{3}$ : Neutron diffraction and theoretical studies Mishra, S. K.; Choudhury, N.; Chaplot, S. L. Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRevB.76.024110	journal	July 2007
Third-order optical nonlinearity of a transparent glass ceramic containing sodium niobate nanocrystals Falcão-Filho, E. L.; Bosco, C. A. C.; Maciel, G. S. Physical Review B, Vol. 69, Issue 13 https://doi.org/10.1103/PhysRevB.69.134204	journal	April 2004
New Twists on the Perovskite Theme: Crystal Structures of the Elusive Phases R and S of NaNbO ₃ Peel, Martin D.; Thompson, Stephen P.; Daoud-Aladine, Aziz Inorganic Chemistry, Vol. 51, Issue 12 https://doi.org/10.1021/ic3006585	journal	June 2012
Lead-Free NaNbO ₃ Nanowires for a High Output Piezoelectric Nanogenerator Jung, Jong Hoon; Lee, Minbaek; Hong, Jung-Il ACS Nano, Vol. 5, Issue 12 https://doi.org/10.1021/nn2039033	journal	November 2011
Pressure-Induced Phase Transitions in Micro-, Submicro-, and Nanocrystalline NaNbO ₃ Shiratori, Yosuke; Magrez, Arnaud; Kato, Minoru The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp801234g	journal	June 2008
Ultrahigh Energy‐Storage Density in NaNbO ₃ ‐Based Lead‐Free Relaxor Antiferroelectric Ceramics with Nanoscale Domains Qi, He; Zuo, Ruzhong; Xie, Aiwen Advanced Functional Materials, Vol. 29, Issue 35 https://doi.org/10.1002/adfm.201903877	journal	July 2019
An environmentally-benign NaNbO ₃ based perovskite antiferroelectric alternative to traditional lead-based counterparts Xie, Aiwen; Qi, He; Zuo, Ruzhong Journal of Materials Chemistry C, Vol. 7, Issue 48 https://doi.org/10.1039/C9TC05672F	journal	January 2019
The structure of sodium niobate (T ₂ ) at 600°C, and the cubic-tetragonal transition in relation to soft-phonon modes Glazer, A. M.; Megaw, Helen D. Philosophical Magazine, Vol. 25, Issue 5 https://doi.org/10.1080/14786437208226856	journal	May 1972
The seven phases of sodium niobate Megaw, Helen D. Ferroelectrics, Vol. 7, Issue 1 https://doi.org/10.1080/00150197408237956	journal	January 1974
A comparison of various commonly used correlation functions for describing total scattering Keen, David A. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889800019993	journal	April 2001
Studies of the lattice parameters and domains in the phase transitions of NaNbO ₃ Glazer, A. M.; Megaw, H. D. Acta Crystallographica Section A, Vol. 29, Issue 5 https://doi.org/10.1107/S0567739473001245	journal	September 1973
Antiferroelectrics: History, fundamentals, crystal chemistry, crystal structures, size effects, and applications Randall, Clive A.; Fan, Zhongming; Reaney, Ian Journal of the American Ceramic Society, Vol. 104, Issue 8 https://doi.org/10.1111/jace.17834	journal	May 2021
Phase stability and structural temperature dependence in sodium niobate: A high-resolution powder neutron diffraction study Mishra, S. K.; Mittal, R.; Pomjakushin, V. Yu. Physical Review B, Vol. 83, Issue 13 https://doi.org/10.1103/PhysRevB.83.134105	journal	April 2011
Atomically resolved domain boundary structure in lead zirconate-based antiferroelectrics Ma, Tao; Fan, Zhongming; Tan, Xiaoli Applied Physics Letters, Vol. 115, Issue 12 https://doi.org/10.1063/1.5115039	journal	September 2019
Synchrotron x-ray diffraction and Raman scattering investigations of $({Li}_{x} {Na}_{1 - x}) {NbO}_{3}$ solid solutions: Evidence of the rhombohedral phase Yuzyuk, Yu. I.; Gagarina, E.; Simon, P. Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144105	journal	April 2004

Similar Records

Local structural mechanism for enhanced energy storage properties in heterovalent doped NaNbO₃ ceramics

Journal Article · Tue Oct 31 00:00:00 EDT 2023 · Journal of the European Ceramic Society · OSTI ID:1871099

Htet, Cho Sandar; Manjón-Sanz, Alicia Maria; Liu, Jue; +6 more

Uniform structural phase transition in V2O3 without short-range distortions of the local structure

Journal Article · Tue Nov 23 00:00:00 EST 2021 · Physical Review. B · OSTI ID:1871099

Fletcher, Ethan R. A.; Higashi, Kentaro; Kalcheim, Yoav; +2 more

Local atomic and magnetic structure of multiferroic (Sr,Ba)(Mn,Ti)O3

Journal Article · Wed Jan 17 00:00:00 EST 2024 · Physical Review. B · OSTI ID:1871099

Jones, Braedon; Suggs, Christiana Z.; Krivyakina, Elena; +4 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
antiferroelectricity
electrical properties
phase transitions
structural properties
ferroelectrics
electronically polarized systems
perovskites
crystalline systems
crystal structures
neutron diffraction
neutron techniques
neutron pair-distribution function analysis
x-ray diffraction
x-ray techniques

Title: Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO 3

Citation Formats

References (44)

Similar Records

Related Subjects