Enhanced tetragonality and large negative thermal expansion in a new Pb/Bi-based perovskite ferroelectric of (1 – x )PbTiO 3 – x Bi(Zn 1/2 V 1/2 )O 3

Pan, Zhao; Chen, Jun; Jiang, Xingxing; Lin, Zheshuai; Zhang, Haibo; Ren, Yang; Azuma, Masaki; Xing, Xianran

doi:10.1039/c9qi00450e

Title: Enhanced tetragonality and large negative thermal expansion in a new Pb/Bi-based perovskite ferroelectric of (1 – x )PbTiO ₃ – x Bi(Zn _1/2 V _1/2 )O ₃

Journal Article · Wed May 29 00:00:00 EDT 2019 · Inorganic Chemistry Frontiers (Online)

DOI:https://doi.org/10.1039/c9qi00450e· OSTI ID:1577110

^[1];

^[2]; Jiang, Xingxing ^[3]; Lin, Zheshuai ^[3]; Zhang, Haibo ^[4];

^[5];

^[6];

^[2]

Huazhong University of Science and Technology, Wuhan (China). School of Materials Science and Engineering; Tokyo Inst. of Technology (Japan)
Univ. of Science and Technology Beijing (China)
Chinese Academy of Sciences (CAS), Beijing (China)
Huazhong University of Science and Technology, Wuhan (China). School of Materials Science and Engineering
Argonne National Lab. (ANL), Argonne, IL (United States)
Tokyo Inst. of Technology (Japan)

The investigation of a large negative thermal expansion (NTE) over a wide temperature range has been a vital subject in materials science, since the overall coefficient of thermal expansion (CTE) of ordinary materials can be effectively tailored by the introduction of NTE materials. Here, we successfully achieved a large NTE within a broad temperature range in a new Pb/Bi-based ferroelectric of (1 – x)PbTiO₃–xBi(Zn_1/2V_1/2)O₃ by means of improving the ferroelectricity of PbTiO₃. The current system exhibits an unusual enhanced tetragonality, large spontaneous polarization (P_S), and high Curie temperature (T_C). Specifically, the x = 0.1 compound exhibits an enhanced CTE of –2.10 × 10^–5 °C^–1 from room temperature (RT) up to its T_C of 600 °C, which is in contrast to that of pristine PbTiO₃ (–1.99 × 10^–5 °C^–1, RT–490 °C). More intriguingly, a large volume shrinkage (ΔV ≈ –1%) has also been observed during the ferroelectric-to-paraelectric phase transition. According to experimental and theoretical studies, the large NTE is attributed to the enhanced P_S derived from the strong hybridization of Pb/Bi–O and Ti/Zn/V–O through the substitution of the polar Bi(Zn_1/2V_1/2)O₃ perovskite. The present study demonstrates that a large NTE within a wide temperature range can be achieved in PbTiO₃-based ferroelectrics by improving its ferroelectricity through introducing isostructural polar perovskites.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1577110

Alternate ID(s):: OSTI ID: 1526079

Journal Information:: Inorganic Chemistry Frontiers (Online), Vol. 6, Issue 8; ISSN 2052-1553

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (50)

Giant negative thermal expansion in Ge-doped anti-perovskite manganese nitrides Takenaka, K.; Takagi, H. Applied Physics Letters, Vol. 87, Issue 26 https://doi.org/10.1063/1.2147726	journal	December 2005
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Magnetic enhancement and low thermal expansion of (1−x−y)PbTiO3-xBi(Ni1/2Ti1/2)O3-yBiFeO3 Hu, Penghao; Kang, Huajun; Chen, Jun Journal of Materials Chemistry, Vol. 21, Issue 40 https://doi.org/10.1039/c1jm12410b	journal	January 2011
Negative Thermal Expansion and Magnetic Transition in Anti-Perovskite Structured Mn3Zn1−xSnxN Compounds: Rapid Communications of the American Ceramic Society Sun, Ying; Wang, Cong; Wen, Yongchun Journal of the American Ceramic Society, Vol. 93, Issue 8 https://doi.org/10.1111/j.1551-2916.2010.03711.x	journal	August 2010
Negative Volume Thermal Expansion Via Orbital and Magnetic Orders in ${Ca}_{2} {Ru}_{1 - x} {Cr}_{x} O_{4} (0 < x < 0.13)$ Qi, T. F.; Korneta, O. B.; Parkin, S. Physical Review Letters, Vol. 105, Issue 17 https://doi.org/10.1103/PhysRevLett.105.177203	journal	October 2010
Effectively control negative thermal expansion of single-phase ferroelectrics of PbTiO3-(Bi,La)FeO3 over a giant range Chen, Jun; Wang, Fangfang; Huang, Qingzhen Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02458	journal	August 2013
(Pb,Cd)–O covalency in PbTiO3–CdTiO3 with enhanced negative thermal expansion Wang, Fangfang; Xie, Ying; Chen, Jun Physical Chemistry Chemical Physics, Vol. 16, Issue 11 https://doi.org/10.1039/c3cp53197j	journal	January 2014
Large negative thermal expansion in non-perovskite lead-free ferroelectric Sn ₂ P ₂ S ₆ Rong, Yangchun; Li, Menglei; Chen, Jun Physical Chemistry Chemical Physics, Vol. 18, Issue 8 https://doi.org/10.1039/C6CP00011H	journal	January 2016
Atomic Displacement Relationship to Curie Temperature and Spontaneous Polarization in Displacive Ferroelectrics Abrahams, S. C.; Kurtz, S. K.; Jamieson, P. B. Physical Review, Vol. 172, Issue 2 https://doi.org/10.1103/PhysRev.172.551	journal	August 1968
Large Negative Thermal Expansion Induced by Synergistic Effects of Ferroelectrostriction and Spin Crossover in PbTiO ₃ -Based Perovskites Pan, Zhao; Chen, Jun; Yu, Runze Chemistry of Materials, Vol. 31, Issue 4 https://doi.org/10.1021/acs.chemmater.8b04266	journal	January 2019
Transition Energy and Volume Change at Three Transitions in Barium Titanate Shirane, Gen; Takeda, Akitsu Journal of the Physical Society of Japan, Vol. 7, Issue 1 https://doi.org/10.1143/JPSJ.7.1	journal	January 1952
Giant negative thermal expansion in magnetic nanocrystals Zheng, X. G.; Kubozono, H.; Yamada, H. Nature Nanotechnology, Vol. 3, Issue 12 https://doi.org/10.1038/nnano.2008.309	journal	October 2008
Phase transitions of ${P b (Z r}_{x} {Ti}_{1 - x}) O_{3}$ ceramics Frantti, J.; Ivanov, S.; Eriksson, S. Physical Review B, Vol. 66, Issue 6 https://doi.org/10.1103/PhysRevB.66.064108	journal	August 2002
Colossal Negative Thermal Expansion in Electron-Doped PbVO ₃ Perovskites Yamamoto, Hajime; Imai, Takashi; Sakai, Yuki Angewandte Chemie International Edition, Vol. 57, Issue 27 https://doi.org/10.1002/anie.201804082	journal	June 2018
Giant Negative Thermal Expansion in Bonded MnCoGe-Based Compounds with Ni ₂ In-Type Hexagonal Structure Zhao, Ying-Ying; Hu, Feng-Xia; Bao, Li-Fu Journal of the American Chemical Society, Vol. 137, Issue 5 https://doi.org/10.1021/ja510693a	journal	January 2015
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Zero Thermal Expansion and Semiconducting Properties in PbTiO ₃ –Bi(Co, Ti)O ₃ Ferroelectric Solid Solutions Pan, Zhao; Chen, Jun; Jiang, Xingxing Inorganic Chemistry, Vol. 56, Issue 5 https://doi.org/10.1021/acs.inorgchem.6b02761	journal	February 2017
Mechanisms and Materials for NTE Attfield, J. Paul Frontiers in Chemistry, Vol. 6 https://doi.org/10.3389/fchem.2018.00371	journal	August 2018
Origin of the Invar effect in iron–nickel alloys van Schilfgaarde, Mark; Abrikosov, I. A.; Johansson, B. Nature, Vol. 400, Issue 6739 https://doi.org/10.1038/21848	journal	July 1999
Structure and negative thermal expansion in the PbTiO3–BiFeO3 system Chen, J.; Xing, X. R.; Liu, G. R. Applied Physics Letters, Vol. 89, Issue 10 https://doi.org/10.1063/1.2347279	journal	September 2006
X-Ray Study of Phase Transitions in Ferroelectric PbNb2O6 and Related Materials Subbarao, E. C. Journal of the American Ceramic Society, Vol. 43, Issue 9 https://doi.org/10.1111/j.1151-2916.1960.tb13694.x	journal	September 1960
Pair-distribution function and its coupling-constant average for the spin-polarized electron gas Perdew, John P.; Wang, Yue Physical Review B, Vol. 46, Issue 20 https://doi.org/10.1103/PhysRevB.46.12947	journal	November 1992
Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6] Goodwin, A. L.; Calleja, M.; Conterio, M. J. Science, Vol. 319, Issue 5864 https://doi.org/10.1126/science.1151442	journal	February 2008
Phenomenological model of anisotropic peak broadening in powder diffraction Stephens, Peter W. Journal of Applied Crystallography, Vol. 32, Issue 2 https://doi.org/10.1107/S0021889898006001	journal	April 1999
Zero Linear Compressibility in Nondense Borates with a “Lu-Ban Stool”-Like Structure Jiang, Xingxing; Yang, Yi; Molokeev, Maxim S. Advanced Materials, Vol. 30, Issue 32 https://doi.org/10.1002/adma.201801313	journal	June 2018
Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8 Mary, T. A.; Evans, J. S. O.; Vogt, T. Science, Vol. 272, Issue 5258 https://doi.org/10.1126/science.272.5258.90	journal	April 1996
Norm-Conserving Pseudopotentials Hamann, D. R.; Schlüter, M.; Chiang, C. Physical Review Letters, Vol. 43, Issue 20 https://doi.org/10.1103/PhysRevLett.43.1494	journal	November 1979
Structure and enhancement of negative thermal expansion in the PbTiO3–CdTiO3 system Chen, J.; Xing, X. R.; Yu, R. B. Applied Physics Letters, Vol. 87, Issue 23 https://doi.org/10.1063/1.2140486	journal	December 2005
Temperature-induced A–B intersite charge transfer in an A-site-ordered LaCu3Fe4O12 perovskite Long, Y. W.; Hayashi, N.; Saito, T. Nature, Vol. 458, Issue 7234 https://doi.org/10.1038/nature07816	journal	March 2009
Efficacious Form for Model Pseudopotentials Kleinman, Leonard; Bylander, D. M. Physical Review Letters, Vol. 48, Issue 20 https://doi.org/10.1103/PhysRevLett.48.1425	journal	May 1982
Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF ₃ Greve, Benjamin K.; Martin, Kenneth L.; Lee, Peter L. Journal of the American Chemical Society, Vol. 132, Issue 44 https://doi.org/10.1021/ja106711v	journal	November 2010
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites Bellaiche, L.; Vanderbilt, David Physical Review B, Vol. 61, Issue 12 https://doi.org/10.1103/PhysRevB.61.7877	journal	March 2000
Negative thermal expansion induced by intermetallic charge transfer Azuma, Masaki; Oka, Kengo; Nabetani, Koichiro Science and Technology of Advanced Materials, Vol. 16, Issue 3 https://doi.org/10.1088/1468-6996/16/3/034904	journal	June 2015
Colossal negative thermal expansion in reduced layered ruthenate Takenaka, Koshi; Okamoto, Yoshihiko; Shinoda, Tsubasa Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14102	journal	January 2017
New PbTiO ₃ -Type Giant Tetragonal Compound Bi ₂ ZnVO ₆ and Its Stability under Pressure Yu, Runze; Hojo, Hajime; Oka, Kengo Chemistry of Materials, Vol. 27, Issue 6 https://doi.org/10.1021/cm504133e	journal	March 2015
Zero Thermal Expansion in PbTiO ₃ -Based Perovskites Chen, Jun; Xing, Xianran; Sun, Ce Journal of the American Chemical Society, Vol. 130, Issue 4 https://doi.org/10.1021/ja7100278	journal	January 2008
Negative thermal expansion materials: technological key for control of thermal expansion Takenaka, Koshi Science and Technology of Advanced Materials, Vol. 13, Issue 1 https://doi.org/10.1088/1468-6996/13/1/013001	journal	February 2012
Negative thermal expansion in functional materials: controllable thermal expansion by chemical modifications Chen, Jun; Hu, Lei; Deng, Jinxia Chemical Society Reviews, Vol. 44, Issue 11 https://doi.org/10.1039/C4CS00461B	journal	January 2015
Directional Negative Thermal Expansion and Large Poisson Ratio in CH ₃ NH ₃ PbI ₃ Perovskite Revealed by Strong Coherent Shear Phonon Generation Mante, Pierre-Adrien; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G. The Journal of Physical Chemistry Letters, Vol. 9, Issue 12 https://doi.org/10.1021/acs.jpclett.8b01330	journal	May 2018
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Payne, M. C.; Teter, M. P.; Allan, D. C. Reviews of Modern Physics, Vol. 64, Issue 4 https://doi.org/10.1103/RevModPhys.64.1045	journal	October 1992
Colossal Volume Contraction in Strong Polar Perovskites of Pb(Ti,V)O ₃ Pan, Zhao; Chen, Jun; Jiang, Xingxing Journal of the American Chemical Society, Vol. 139, Issue 42 https://doi.org/10.1021/jacs.7b08625	journal	October 2017
First principles methods using CASTEP Clark, Stewart J.; Segall, Matthew D.; Pickard, Chris J. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 5/6 https://doi.org/10.1524/zkri.220.5.567.65075	journal	January 2005
Negative thermal expansion materials † Evans, John S. O. Journal of the Chemical Society, Dalton Transactions, Issue 19 https://doi.org/10.1039/a904297k	journal	January 1999
X-ray and neutron diffraction study of ferroelectric PbTiO ₂ Shirane, G.; Pepinsky, R.; Frazer, B. C. Acta Crystallographica, Vol. 9, Issue 2 https://doi.org/10.1107/S0365110X56000309	journal	February 1956
Colossal negative thermal expansion in BiNiO3 induced by intermetallic charge transfer Azuma, Masaki; Chen, Wei-tin; Seki, Hayato Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1361	journal	June 2011
New Insights into the Negative Thermal Expansion: Direct Experimental Evidence for the “Guitar-String” Effect in Cubic ScF ₃ Hu, Lei; Chen, Jun; Sanson, Andrea Journal of the American Chemical Society, Vol. 138, Issue 27 https://doi.org/10.1021/jacs.6b02370	journal	June 2016
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Negative Thermal Expansion Materials Evans, John S. O. Japanese Journal of Applied Physics, Vol. 39, Issue S1 https://doi.org/10.7567/jjaps.39s1.535	journal	January 2000
Negative thermal expansion materials Evans, J. S. O.; Mary, T. A.; Sleight, A. W. Physica B: Condensed Matter, Vol. 241-243 https://doi.org/10.1016/s0921-4526(97)00571-1	journal	December 1997
Negative thermal expansion materials Evans, J. S. O. Acta Crystallographica Section A Foundations of Crystallography, Vol. 60, Issue a1 https://doi.org/10.1107/s0108767304099982	journal	August 2004

Similar Records

Preparation and characterization of high Curie-temperature piezoelectric ceramics in a new Bi-based perovskite of (1 - x)PbTiO₃-xBi(Zn_1/2Hf _1/2)O₃

Journal Article · Mon Jun 26 00:00:00 EDT 2017 · Inorganic Chemistry Frontiers (Online) · OSTI ID:1577110

Pan, Zhao; Chen, Jun; Fan, Longlong; +9 more

Large spontaneous polarization in polar perovskites of PbTiO₃-Bi(Zn_1/2Ti_1/2)O₃

Journal Article · Mon Mar 26 00:00:00 EDT 2018 · Inorganic Chemistry Frontiers · OSTI ID:1577110

Pan, Zhao; Jiang, Xingxing; Chen, Jun; +11 more

Negative thermal expansion and the role of hybridization in perovskite-type PbTiO₃-Bi(Cu_0.5Ti_0.5)O₃

Journal Article · Fri Jan 17 00:00:00 EST 2020 · Inorganic Chemistry Frontiers (Online) · OSTI ID:1577110

Fan, Longlong; Li, Qiang; Zhang, Linxing; +5 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Enhanced tetragonality and large negative thermal expansion in a new Pb/Bi-based perovskite ferroelectric of (1 – x )PbTiO 3 – x Bi(Zn 1/2 V 1/2 )O 3

Citation Formats

References (50)

Similar Records

Related Subjects

Title: Enhanced tetragonality and large negative thermal expansion in a new Pb/Bi-based perovskite ferroelectric of (1 – x )PbTiO ₃ – x Bi(Zn _1/2 V _1/2 )O ₃