skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on March 26, 2019

Title: Large spontaneous polarization in polar perovskites of PbTiO 3-Bi(Zn 1/2Ti 1/2)O 3

PbTiO 3–Bi(Zn 1/2Ti 1/2)O 3 is considered to be a promising high-ferroelectric performance material in the Pb/Bi-based perovskite family. In the present study, a whole set of (1 – x)PbTiO 3xBi(Zn 1/2Ti 1/2)O 3 (0 ≤ x ≤ 1) solid solutions have been prepared by the conventional solid-state and high-pressure vs. high-temperature methods. The effect of Bi(Zn 1/2Ti 1/2)O 3 on the crystal structure has been investigated by synchrotron X-ray powder diffraction. Unlike most PbTiO 3-based perovskites, the present system exhibits a continuously enhanced tetragonality (c/a) and large spontaneous polarization (PS) properties. The enhanced c/a is ascribed to the large spontaneous polarization displacements induced by the strong Pb/Bi–O hybridization and coupling interactions between Ti/Zn and Pb/Bi cations, which can be evidenced from the lattice dynamics study and first-principles calculations. Accordingly, the T C ( i.e., x = 0.5) is expected to be approximately 1000 °C if its perovskite structure can be stabilized. In conclusion, the present study provides a route to obtain large-PS in PbTiO 3-based ferroelectric materials by introducing isostructural perovskites with strong polarity.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [4] ;  [3] ;  [3] ;  [5] ;  [5] ;  [5] ;  [6] ;  [2] ;  [4] ;  [3]
  1. Wuhan Univ. of Science and Technology, Wuhan (China); Univ. of Science and Technology Beijing, Beijing (China); Tokyo Institute of Technology, Yokohama (Japan)
  2. Chinese Academy of Sciences (CAS), Beijing (China)
  3. Univ. of Science and Technology Beijing, Beijing (China)
  4. Tokyo Institute of Technology, Yokohama (Japan)
  5. Wuhan Univ. of Science and Technology, Wuhan (China)
  6. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry Frontiers
Additional Journal Information:
Journal Volume: 5; Journal Issue: 6; Journal ID: ISSN 2052-1545
Publisher:
Royal Society of Chemistry
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
National Natural Science Foundation of China (NNSFC); Fundamental Research Funds for the Central Universities; China Postdoctoral Science Foundation; USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1481011

Pan, Zhao, Jiang, Xingxing, Chen, Jun, Hu, Lei, Yamamoto, Hajime, Zhang, Linxing, Fan, Longlong, Fan, Xi'an, Li, Yawei, Li, Guangqiang, Ren, Yang, Lin, Zheshuai, Azuma, Masaki, and Xing, Xianran. Large spontaneous polarization in polar perovskites of PbTiO3-Bi(Zn1/2Ti1/2)O3. United States: N. p., Web. doi:10.1039/c8qi00184g.
Pan, Zhao, Jiang, Xingxing, Chen, Jun, Hu, Lei, Yamamoto, Hajime, Zhang, Linxing, Fan, Longlong, Fan, Xi'an, Li, Yawei, Li, Guangqiang, Ren, Yang, Lin, Zheshuai, Azuma, Masaki, & Xing, Xianran. Large spontaneous polarization in polar perovskites of PbTiO3-Bi(Zn1/2Ti1/2)O3. United States. doi:10.1039/c8qi00184g.
Pan, Zhao, Jiang, Xingxing, Chen, Jun, Hu, Lei, Yamamoto, Hajime, Zhang, Linxing, Fan, Longlong, Fan, Xi'an, Li, Yawei, Li, Guangqiang, Ren, Yang, Lin, Zheshuai, Azuma, Masaki, and Xing, Xianran. 2018. "Large spontaneous polarization in polar perovskites of PbTiO3-Bi(Zn1/2Ti1/2)O3". United States. doi:10.1039/c8qi00184g.
@article{osti_1481011,
title = {Large spontaneous polarization in polar perovskites of PbTiO3-Bi(Zn1/2Ti1/2)O3},
author = {Pan, Zhao and Jiang, Xingxing and Chen, Jun and Hu, Lei and Yamamoto, Hajime and Zhang, Linxing and Fan, Longlong and Fan, Xi'an and Li, Yawei and Li, Guangqiang and Ren, Yang and Lin, Zheshuai and Azuma, Masaki and Xing, Xianran},
abstractNote = {PbTiO3–Bi(Zn1/2Ti1/2)O3 is considered to be a promising high-ferroelectric performance material in the Pb/Bi-based perovskite family. In the present study, a whole set of (1 – x)PbTiO3–xBi(Zn1/2Ti1/2)O3 (0 ≤ x ≤ 1) solid solutions have been prepared by the conventional solid-state and high-pressure vs. high-temperature methods. The effect of Bi(Zn1/2Ti1/2)O3 on the crystal structure has been investigated by synchrotron X-ray powder diffraction. Unlike most PbTiO3-based perovskites, the present system exhibits a continuously enhanced tetragonality (c/a) and large spontaneous polarization (PS) properties. The enhanced c/a is ascribed to the large spontaneous polarization displacements induced by the strong Pb/Bi–O hybridization and coupling interactions between Ti/Zn and Pb/Bi cations, which can be evidenced from the lattice dynamics study and first-principles calculations. Accordingly, the TC (i.e., x = 0.5) is expected to be approximately 1000 °C if its perovskite structure can be stabilized. In conclusion, the present study provides a route to obtain large-PS in PbTiO3-based ferroelectric materials by introducing isostructural perovskites with strong polarity.},
doi = {10.1039/c8qi00184g},
journal = {Inorganic Chemistry Frontiers},
number = 6,
volume = 5,
place = {United States},
year = {2018},
month = {3}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Ferroelectric Ceramics: History and Technology
journal, April 1999