DOI: 10.1063/1.4802996. Local-structure origins of the sustained Curie temperature in (Ba,Ca)TiO3 ferroelectrics

Local-structure origins of the sustained Curie temperature in (Ba,Ca)TiO3 ferroelectrics

10.1063/1.4802996

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

While the lattice volume in the solid-solution Ba1−xCaxTiO3 decreases with increasing x, the Curie temperature remains unaffected, in contrast to Ba1−xSrxTiO3. We have determined the origin of this phenomenon by comparing the local structures in (Ba,Ca)TiO3 and (Ba,Sr)TiO3. Reverse Monte Carlo refinements of instantaneous atomic positions using simultaneous fitting of multiple types of experimental data (neutron total scattering, X-ray absorption fine structure, patterns of diffuse scattering in electron diffraction) reveal both ferroelectric Ca displacements and their amplification of the Ti off-centering, which mitigate the lattice-volume effects. The activity of Ca is triggered by the anomalously strained Ca-O bonds.

Bibliography

Levin, I., Krayzman, V., & Woicik, J. C. (2013). Local-structure origins of the sustained Curie temperature in (Ba,Ca)TiO3 ferroelectrics. Applied Physics Letters, 102(16).

Authors 3

Igor Levin (first)
Victor Krayzman (additional)
Joseph C. Woicik (additional)

References 27 Referenced 83

{'volume-title': 'Principles and Applications of Ferroelectrics and Related Materials', 'year': '1977', 'key': '2023070200262278000_c1'} / Principles and Applications of Ferroelectrics and Related Materials (1977)
{'volume-title': 'Crystal Structures: A Working Approach', 'year': '1973', 'key': '2023070200262278000_c2'} / Crystal Structures: A Working Approach (1973)
10.1021/j100112a043 / J. Phys. Chem. (1993)
10.1016/0038-1098(68)90571-1 / Solid State Commun. (1968)
10.1080/00150199808009173 / Ferroelectrics (1998)
B. D. Ravel, “Ferroelectric phase transitions in oxide perovskites studied by XAFS,” Ph.D. dissertation (University of Washington, 1997).
10.1107/S0567739476001551 / Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. (1976)
10.1111/j.1151-2916.1957.tb12556.x / J. Am. Ceram. Soc. (1957)
10.1111/j.1151-2916.1955.tb14918.x / J. Am. Ceram. Soc. (1955)
10.1103/PhysRevB.54.3151 / Phys. Rev. B (1996)
10.1103/PhysRev.124.1354 / Phys. Rev. (1961)
10.1103/PhysRevLett.100.227601 / Phys. Rev. Lett. (2008)
{'issue': '11', 'key': '2023070200262278000_c13', 'first-page': '3487', 'volume': '29', 'year': '1987', 'journal-title': 'Fiz. Tverd. Tela'} / Fiz. Tverd. Tela (1987)
10.1209/epl/i2006-10020-2 / Europhys. Lett. (2006)
10.1016/S0038-1098(02)00201-6 / Solid State Commun. (2002)
See supplementary material at http://dx.doi.org/10.1063/1.4802996 for details of sample synthesis and characterization.
{'article-title': 'General structure analysis system', 'key': '2023070200262278000_c18'} / General structure analysis system
10.1103/PhysRevLett.72.3618 / Phys. Rev. Lett. (1994)
10.1103/PhysRevB.74.224104 / Phys. Rev. B (2006)
10.1088/0953-8984/19/33/335218 / J. Phys. Condens. Matter (2007)
10.1107/S0021889809023541 / J. Appl. Crystallogr. (2009)
10.1107/S0021889812000398 / J. Appl. Crystallogr. (2012)
{'key': '2023070200262278000_c25'}
10.1107/S0108768185002063 / Acta Crystallogr., Sect. B: Struct. Sci. (1985)
{'key': '2023070200262278000_c27'}
10.1063/1.4784226 / J. Appl. Phys. (2013)
10.1038/358136a0 / Nature (1992)

Dates

Type	When
Created	12 years, 3 months ago (April 26, 2013, 9:41 a.m.)
Deposited	2 years, 1 month ago (July 1, 2023, 8:26 p.m.)
Indexed	1 day, 4 hours ago (Aug. 23, 2025, 9:45 p.m.)
Issued	12 years, 4 months ago (April 22, 2013)
Published	12 years, 4 months ago (April 22, 2013)
Published Online	12 years, 4 months ago (April 25, 2013)
Published Print	12 years, 4 months ago (April 22, 2013)

Funders 1

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards2
1. DE-AC02-98CH10886
2. DE-AC52-06NA25396

BibTeX

@article{Levin_2013, title={Local-structure origins of the sustained Curie temperature in (Ba,Ca)TiO3 ferroelectrics}, volume={102}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.4802996}, DOI={10.1063/1.4802996}, number={16}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Levin, Igor and Krayzman, Victor and Woicik, Joseph C.}, year={2013}, month=apr }

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