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Title: Effect of crystal orientation on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films

Abstract

The influence of crystal orientations on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films has been investigated using an expanded nonlinear thermodynamic theory. The calculations reveal that crystal orientation has significant influence on the phase stability and phase transitions in the misfit strain-temperature phase diagrams. In particular, the (110) orientation leads to a lower symmetry and more complicated phase transition than the (111) orientation in BaTiO{sub 3} films. The increase of compressive strain will dramatically enhance the Curie temperature T{sub C} of (110)-oriented BaTiO{sub 3} films, which matches well with previous experimental data. The polarization components experience a great change across the boundaries of different phases at room temperature in both (110)- and (111)-oriented films, which leads to the huge dielectric and piezoelectric responses. A good agreement is found between the present thermodynamics calculation and previous first-principles calculations. Our work provides an insight into how to use crystal orientation, epitaxial strain and temperature to tune the structure and properties of ferroelectrics.

Authors:
 [1]; ; ; ;  [1];  [2]
  1. Key Laboratory of E&M (Zhejiang University of Technology), Ministry of Education & Zhejiang Province, Hangzhou 310014 (China)
  2. Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027 (China)
Publication Date:
OSTI Identifier:
22492417
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BARIUM COMPOUNDS; CRYSTALS; CURIE POINT; EPITAXY; FERROELECTRIC MATERIALS; NONLINEAR PROBLEMS; ORIENTATION; PHASE DIAGRAMS; PHASE STABILITY; PHASE TRANSFORMATIONS; PIEZOELECTRICITY; POLARIZATION; THERMODYNAMICS; THIN FILMS; TITANATES

Citation Formats

Wu, Huaping, State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024, Ma, Xuefu, Zhang, Zheng, Zeng, Jun, Chai, Guozhong, and Wang, Jie. Effect of crystal orientation on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films. United States: N. p., 2016. Web. doi:10.1063/1.4940205.
Wu, Huaping, State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024, Ma, Xuefu, Zhang, Zheng, Zeng, Jun, Chai, Guozhong, & Wang, Jie. Effect of crystal orientation on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films. United States. https://doi.org/10.1063/1.4940205
Wu, Huaping, State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024, Ma, Xuefu, Zhang, Zheng, Zeng, Jun, Chai, Guozhong, and Wang, Jie. 2016. "Effect of crystal orientation on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films". United States. https://doi.org/10.1063/1.4940205.
@article{osti_22492417,
title = {Effect of crystal orientation on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films},
author = {Wu, Huaping and State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024 and Ma, Xuefu and Zhang, Zheng and Zeng, Jun and Chai, Guozhong and Wang, Jie},
abstractNote = {The influence of crystal orientations on the phase diagrams, dielectric and piezoelectric properties of epitaxial BaTiO{sub 3} thin films has been investigated using an expanded nonlinear thermodynamic theory. The calculations reveal that crystal orientation has significant influence on the phase stability and phase transitions in the misfit strain-temperature phase diagrams. In particular, the (110) orientation leads to a lower symmetry and more complicated phase transition than the (111) orientation in BaTiO{sub 3} films. The increase of compressive strain will dramatically enhance the Curie temperature T{sub C} of (110)-oriented BaTiO{sub 3} films, which matches well with previous experimental data. The polarization components experience a great change across the boundaries of different phases at room temperature in both (110)- and (111)-oriented films, which leads to the huge dielectric and piezoelectric responses. A good agreement is found between the present thermodynamics calculation and previous first-principles calculations. Our work provides an insight into how to use crystal orientation, epitaxial strain and temperature to tune the structure and properties of ferroelectrics.},
doi = {10.1063/1.4940205},
url = {https://www.osti.gov/biblio/22492417}, journal = {AIP Advances},
issn = {2158-3226},
number = 1,
volume = 6,
place = {United States},
year = {Fri Jan 15 00:00:00 EST 2016},
month = {Fri Jan 15 00:00:00 EST 2016}
}