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Title: Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO{sub 3}

Abstract

Determination of atomic and electronic structures of ferroelectric domain walls is crucial to understand and explore their unusual properties. Using first-principles calculations based on the density functional theory, we explored the atomic and electronic structures of 180° domain walls in PbTiO{sub 3}, in order to understand the origin of Bloch-type polarization components. It is found that Bloch-type polarization components originate from the large displacements of Pb atoms and the Pb-O hybridization at the domain walls. The development of Bloch-type polarization components significantly reduce the domain wall energies and change the Peierls barriers of domain wall motion in different orientations.

Authors:
; ; ;
Publication Date:
OSTI Identifier:
22402779
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; FERROELECTRIC MATERIALS; HYBRIDIZATION; LEAD COMPOUNDS; ORIENTATION; ORIGIN; POLARIZATION; TEMPERATURE RANGE 0400-1000 K; TITANATES

Citation Formats

Wang, Y. J., Chen, D., Tang, Y. L., Zhu, Y. L., and Ma, X. L., E-mail: xlma@imr.ac.cn. Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO{sub 3}. United States: N. p., 2014. Web. doi:10.1063/1.4904192.
Wang, Y. J., Chen, D., Tang, Y. L., Zhu, Y. L., & Ma, X. L., E-mail: xlma@imr.ac.cn. Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO{sub 3}. United States. https://doi.org/10.1063/1.4904192
Wang, Y. J., Chen, D., Tang, Y. L., Zhu, Y. L., and Ma, X. L., E-mail: xlma@imr.ac.cn. 2014. "Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO{sub 3}". United States. https://doi.org/10.1063/1.4904192.
@article{osti_22402779,
title = {Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO{sub 3}},
author = {Wang, Y. J. and Chen, D. and Tang, Y. L. and Zhu, Y. L. and Ma, X. L., E-mail: xlma@imr.ac.cn},
abstractNote = {Determination of atomic and electronic structures of ferroelectric domain walls is crucial to understand and explore their unusual properties. Using first-principles calculations based on the density functional theory, we explored the atomic and electronic structures of 180° domain walls in PbTiO{sub 3}, in order to understand the origin of Bloch-type polarization components. It is found that Bloch-type polarization components originate from the large displacements of Pb atoms and the Pb-O hybridization at the domain walls. The development of Bloch-type polarization components significantly reduce the domain wall energies and change the Peierls barriers of domain wall motion in different orientations.},
doi = {10.1063/1.4904192},
url = {https://www.osti.gov/biblio/22402779}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 22,
volume = 116,
place = {United States},
year = {Sun Dec 14 00:00:00 EST 2014},
month = {Sun Dec 14 00:00:00 EST 2014}
}