First-principles study of polarization behavior in BaTiO3 /PbTiO3 ferroelectric superlattices

Zhen Ye Zhu; Jing Bai; Fei Lu; Qian Wang

doi:10.4028/www.scientific.net/AMR.833.3

First-principles study of polarization behavior in BaTiO₃ /PbTiO₃ ferroelectric superlattices

Zhen Ye Zhu
, Jing Bai
, Fei Lu
, Qian Wang

Harbin Institute of Technology (Shenzhen)
Harbin Normal University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Scopus citations

Abstract

We performed the first principle calculation to investigate the polarization behavior of BaTiO₃(BTO)/PbTiO₃(PTO) superlattices with a period-5 superlattice model. The results show that when BTO proportion increases, values of c/a increase and polarizations decrease. In BPT superlattices, polarization in each local layer keeps a constant value, indicating that short-period BPT superlattices can be approximately considered as a single ferroelectric material. Moreover, from analysis of the electrostatic model, we know the directions of internal electric fields in BTO and PTO layers are opposite. Internal electric field in PTO layer leads to polarization loss in this layer, but polarization in BTO layer is enhanced by internal electric field.

Original language	English
Title of host publication	Dianchi Advanced Materials Forum 2013
Pages	3-7
Number of pages	5
DOIs	https://doi.org/10.4028/www.scientific.net/AMR.833.3
State	Published - 2014
Externally published	Yes
Event	2013 Dianchi Advanced Materials Forum - Kunming, China Duration: 23 Jul 2013 → 25 Jul 2013

Publication series

Name	Advanced Materials Research
Volume	833
ISSN (Print)	1022-6680

Conference

Conference	2013 Dianchi Advanced Materials Forum
Country/Territory	China
City	Kunming
Period	23/07/13 → 25/07/13

Keywords

First principle calculation
Period-5 superlattice
Polarization

Access to Document

10.4028/www.scientific.net/AMR.833.3

Cite this

@inproceedings{f4ba99cd7bb64ef09bc2bd4d260f933a,

title = "First-principles study of polarization behavior in BaTiO3 /PbTiO3 ferroelectric superlattices",

abstract = "We performed the first principle calculation to investigate the polarization behavior of BaTiO3(BTO)/PbTiO3(PTO) superlattices with a period-5 superlattice model. The results show that when BTO proportion increases, values of c/a increase and polarizations decrease. In BPT superlattices, polarization in each local layer keeps a constant value, indicating that short-period BPT superlattices can be approximately considered as a single ferroelectric material. Moreover, from analysis of the electrostatic model, we know the directions of internal electric fields in BTO and PTO layers are opposite. Internal electric field in PTO layer leads to polarization loss in this layer, but polarization in BTO layer is enhanced by internal electric field.",

keywords = "First principle calculation, Period-5 superlattice, Polarization",

author = "Zhu, \{Zhen Ye\} and Jing Bai and Fei Lu and Qian Wang",

year = "2014",

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language = "英语",

isbn = "9783037859193",

series = "Advanced Materials Research",

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booktitle = "Dianchi Advanced Materials Forum 2013",

note = "2013 Dianchi Advanced Materials Forum ; Conference date: 23-07-2013 Through 25-07-2013",

}

TY - GEN

T1 - First-principles study of polarization behavior in BaTiO3 /PbTiO3 ferroelectric superlattices

AU - Zhu, Zhen Ye

AU - Bai, Jing

AU - Lu, Fei

AU - Wang, Qian

PY - 2014

Y1 - 2014

N2 - We performed the first principle calculation to investigate the polarization behavior of BaTiO3(BTO)/PbTiO3(PTO) superlattices with a period-5 superlattice model. The results show that when BTO proportion increases, values of c/a increase and polarizations decrease. In BPT superlattices, polarization in each local layer keeps a constant value, indicating that short-period BPT superlattices can be approximately considered as a single ferroelectric material. Moreover, from analysis of the electrostatic model, we know the directions of internal electric fields in BTO and PTO layers are opposite. Internal electric field in PTO layer leads to polarization loss in this layer, but polarization in BTO layer is enhanced by internal electric field.

AB - We performed the first principle calculation to investigate the polarization behavior of BaTiO3(BTO)/PbTiO3(PTO) superlattices with a period-5 superlattice model. The results show that when BTO proportion increases, values of c/a increase and polarizations decrease. In BPT superlattices, polarization in each local layer keeps a constant value, indicating that short-period BPT superlattices can be approximately considered as a single ferroelectric material. Moreover, from analysis of the electrostatic model, we know the directions of internal electric fields in BTO and PTO layers are opposite. Internal electric field in PTO layer leads to polarization loss in this layer, but polarization in BTO layer is enhanced by internal electric field.

KW - First principle calculation

KW - Period-5 superlattice

KW - Polarization

UR - https://www.scopus.com/pages/publications/84891593245

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DO - 10.4028/www.scientific.net/AMR.833.3

M3 - 会议稿件

AN - SCOPUS:84891593245

SN - 9783037859193

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BT - Dianchi Advanced Materials Forum 2013

T2 - 2013 Dianchi Advanced Materials Forum

Y2 - 23 July 2013 through 25 July 2013

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