Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3

Nonlinear defect interactions between the 180° domain wall and oxygen-vacancies (O-vacancies) in PbTiO3, and the characteristic ferroelectricity due to the interactions are investigated using first-principles calculations based on the hybrid Hartree-Fock (HF) density functionals, which correctly rep...

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Autores principales:	Shogo TOMODA, Takahiro SHIMADA, Taku UEDA, Jie WANG, Takayuki KITAMURA
Formato:	article
Lenguaje:	EN
Publicado:	The Japan Society of Mechanical Engineers 2015
Materias:	ferroelectricity oxygen-vacancy domain wall perovskite type oxide density functional calculation Mechanical engineering and machinery TJ1-1570
Acceso en línea:	https://doaj.org/article/ff1341ebfc9347e5b203d7d22d18fd36
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spelling	oai:doaj.org-article:ff1341ebfc9347e5b203d7d22d18fd362021-11-26T06:25:42ZHybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO32187-974510.1299/mej.15-00037https://doaj.org/article/ff1341ebfc9347e5b203d7d22d18fd362015-04-01T00:00:00Zhttps://www.jstage.jst.go.jp/article/mej/2/3/2_15-00037/_pdf/-char/enhttps://doaj.org/toc/2187-9745Nonlinear defect interactions between the 180° domain wall and oxygen-vacancies (O-vacancies) in PbTiO3, and the characteristic ferroelectricity due to the interactions are investigated using first-principles calculations based on the hybrid Hartree-Fock (HF) density functionals, which correctly reproduce the band gap and provide the accurate defect electronic structures. We show that an oxygen vacancy is likely to form at 180° domain walls than inside the bulk and the vacancy behaves as a double shallow donor that contributes to partial conductivity preferentially than that inside the bulk. The defect interactions between 180° domain walls and oxygen vacancies have a significant influence on the polarization distribution in PbTiO3, and the effect differs depending on the location of O-vacancies with respect to the domain wall. An oxygen vacancy that is located in the polar [001] direction relative to the Ti atom suppresses ferroelectricity around the vacancy in front of a domain wall, and enhances ferroelectricity only an the center of domain wall, which leads to a shift of the domain wall towards the vacancy and pinning of the domain wall. On the other hand, an O-vacancy that is located in the non-polar [100] and [010] directions relative to the Ti atom induces polarization perpendicular to the [010] axis and outward from the vacancy. Furthermore, the magnitude of polarization change around the O-vacancy inside the 180° domain wall is larger than inside the bulk, which originates from the strong interaction between the 180° domain wall and O-vacancy. These results will provide significant fundamental insight for the design of ferroelectrics.Shogo TOMODATakahiro SHIMADATaku UEDAJie WANGTakayuki KITAMURAThe Japan Society of Mechanical Engineersarticleferroelectricity oxygen-vacancydomain wallperovskite type oxidedensity functional calculationMechanical engineering and machineryTJ1-1570ENMechanical Engineering Journal, Vol 2, Iss 3, Pp 15-00037-15-00037 (2015)
institution	DOAJ
collection	DOAJ
language	EN
topic	ferroelectricity oxygen-vacancy domain wall perovskite type oxide density functional calculation Mechanical engineering and machinery TJ1-1570
spellingShingle	ferroelectricity oxygen-vacancy domain wall perovskite type oxide density functional calculation Mechanical engineering and machinery TJ1-1570 Shogo TOMODA Takahiro SHIMADA Taku UEDA Jie WANG Takayuki KITAMURA Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3
description	Nonlinear defect interactions between the 180° domain wall and oxygen-vacancies (O-vacancies) in PbTiO3, and the characteristic ferroelectricity due to the interactions are investigated using first-principles calculations based on the hybrid Hartree-Fock (HF) density functionals, which correctly reproduce the band gap and provide the accurate defect electronic structures. We show that an oxygen vacancy is likely to form at 180° domain walls than inside the bulk and the vacancy behaves as a double shallow donor that contributes to partial conductivity preferentially than that inside the bulk. The defect interactions between 180° domain walls and oxygen vacancies have a significant influence on the polarization distribution in PbTiO3, and the effect differs depending on the location of O-vacancies with respect to the domain wall. An oxygen vacancy that is located in the polar [001] direction relative to the Ti atom suppresses ferroelectricity around the vacancy in front of a domain wall, and enhances ferroelectricity only an the center of domain wall, which leads to a shift of the domain wall towards the vacancy and pinning of the domain wall. On the other hand, an O-vacancy that is located in the non-polar [100] and [010] directions relative to the Ti atom induces polarization perpendicular to the [010] axis and outward from the vacancy. Furthermore, the magnitude of polarization change around the O-vacancy inside the 180° domain wall is larger than inside the bulk, which originates from the strong interaction between the 180° domain wall and O-vacancy. These results will provide significant fundamental insight for the design of ferroelectrics.
format	article
author	Shogo TOMODA Takahiro SHIMADA Taku UEDA Jie WANG Takayuki KITAMURA
author_facet	Shogo TOMODA Takahiro SHIMADA Taku UEDA Jie WANG Takayuki KITAMURA
author_sort	Shogo TOMODA
title	Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3
title_short	Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3
title_full	Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3
title_fullStr	Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3
title_full_unstemmed	Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3
title_sort	hybrid functional study on the ferroelectricity of domain walls with o-vacancies in pbtio3
publisher	The Japan Society of Mechanical Engineers
publishDate	2015
url	https://doaj.org/article/ff1341ebfc9347e5b203d7d22d18fd36
work_keys_str_mv	AT shogotomoda hybridfunctionalstudyontheferroelectricityofdomainwallswithovacanciesinpbtio3 AT takahiroshimada hybridfunctionalstudyontheferroelectricityofdomainwallswithovacanciesinpbtio3 AT takuueda hybridfunctionalstudyontheferroelectricityofdomainwallswithovacanciesinpbtio3 AT jiewang hybridfunctionalstudyontheferroelectricityofdomainwallswithovacanciesinpbtio3 AT takayukikitamura hybridfunctionalstudyontheferroelectricityofdomainwallswithovacanciesinpbtio3
_version_	1718409820362506240

Hybrid functional study on the ferroelectricity of domain walls with O-vacancies in PbTiO3

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