First-principles study of structural instability and polarization in BaTiO3/SrTiO3 superlattice

Zhen Ye Zhu; Biao Wang; Yue Zheng; Hai Wang; Qing Kun Li; Chen Liang Li

doi:10.7498/aps.56.5986

First-principles study of structural instability and polarization in BaTiO₃/SrTiO₃ superlattice

Zhen Ye Zhu^*
, Biao Wang
, Yue Zheng
, Hai Wang
, Qing Kun Li
, Chen Liang Li

^*Corresponding author for this work

School of Astronautics, Harbin Institute of Technology
Sun Yat-Sen University

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

We investigated structural instability and polarization of BaTiO₃/SrTiO₃ superlattice under stress by using first-principles calculation. Our results show that stress induces lattice distortion and charge transfer between Ti atom and O atom. With stress increasing, atomic displacement in BaTiO₃/SrTiO₃ superlattice grows gradually, resulting in the enhancement of polarization. Furthermore, polarization of superlattice BaTiO₃/SrTiO₃ can be controlled by changing the stress.

Original language	English
Pages (from-to)	5986-5989
Number of pages	4
Journal	Wuli Xuebao/Acta Physica Sinica
Volume	56
Issue number	10
DOIs	https://doi.org/10.7498/aps.56.5986
State	Published - Oct 2007
Externally published	Yes

Keywords

Charge transfer
Lattice distortion
Polarization
Stress

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10.7498/aps.56.5986

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title = "First-principles study of structural instability and polarization in BaTiO3/SrTiO3 superlattice",

abstract = "We investigated structural instability and polarization of BaTiO3/SrTiO3 superlattice under stress by using first-principles calculation. Our results show that stress induces lattice distortion and charge transfer between Ti atom and O atom. With stress increasing, atomic displacement in BaTiO3/SrTiO3 superlattice grows gradually, resulting in the enhancement of polarization. Furthermore, polarization of superlattice BaTiO3/SrTiO3 can be controlled by changing the stress.",

keywords = "Charge transfer, Lattice distortion, Polarization, Stress",

author = "Zhu, \{Zhen Ye\} and Biao Wang and Yue Zheng and Hai Wang and Li, \{Qing Kun\} and Li, \{Chen Liang\}",

year = "2007",

month = oct,

doi = "10.7498/aps.56.5986",

language = "英语",

volume = "56",

pages = "5986--5989",

journal = "Wuli Xuebao/Acta Physica Sinica",

issn = "1000-3290",

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}

TY - JOUR

T1 - First-principles study of structural instability and polarization in BaTiO3/SrTiO3 superlattice

AU - Zhu, Zhen Ye

AU - Wang, Biao

AU - Zheng, Yue

AU - Wang, Hai

AU - Li, Qing Kun

AU - Li, Chen Liang

PY - 2007/10

Y1 - 2007/10

N2 - We investigated structural instability and polarization of BaTiO3/SrTiO3 superlattice under stress by using first-principles calculation. Our results show that stress induces lattice distortion and charge transfer between Ti atom and O atom. With stress increasing, atomic displacement in BaTiO3/SrTiO3 superlattice grows gradually, resulting in the enhancement of polarization. Furthermore, polarization of superlattice BaTiO3/SrTiO3 can be controlled by changing the stress.

AB - We investigated structural instability and polarization of BaTiO3/SrTiO3 superlattice under stress by using first-principles calculation. Our results show that stress induces lattice distortion and charge transfer between Ti atom and O atom. With stress increasing, atomic displacement in BaTiO3/SrTiO3 superlattice grows gradually, resulting in the enhancement of polarization. Furthermore, polarization of superlattice BaTiO3/SrTiO3 can be controlled by changing the stress.

KW - Charge transfer

KW - Lattice distortion

KW - Polarization

KW - Stress

UR - https://www.scopus.com/pages/publications/35748937622

U2 - 10.7498/aps.56.5986

DO - 10.7498/aps.56.5986

M3 - 文章

AN - SCOPUS:35748937622

SN - 1000-3290

VL - 56

SP - 5986

EP - 5989

JO - Wuli Xuebao/Acta Physica Sinica

JF - Wuli Xuebao/Acta Physica Sinica

IS - 10

ER -

First-principles study of structural instability and polarization in BaTiO₃/SrTiO₃ superlattice

Abstract

Keywords

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