First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO3-based superlattices

doi:10.1088/1674-1056/27/2/027701

中国物理B ›› 2018, Vol. 27 ›› Issue (2): 27701-027701.doi: 10.1088/1674-1056/27/2/027701

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices

Zhenye Zhu(朱振业)

School of Materials Science and Engineering, Harbin Institute of Technology Shenzhen Graduate School, Shenzhen 518055, China

收稿日期:2017-08-14 修回日期:2017-11-24 出版日期:2018-02-05 发布日期:2018-02-05
通讯作者: Zhenye Zhu E-mail:zhuzy@hit.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11372085) and the Shenzhen Science and Technology Project (Grant No. JCYJ20150625142543461).

First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices

Zhenye Zhu(朱振业)

School of Materials Science and Engineering, Harbin Institute of Technology Shenzhen Graduate School, Shenzhen 518055, China

Received:2017-08-14 Revised:2017-11-24 Online:2018-02-05 Published:2018-02-05
Contact: Zhenye Zhu E-mail:zhuzy@hit.edu.cn
About author:77.55.Px; 77.65.Ly; 77.84.Lf; 78.20.Bh
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11372085) and the Shenzhen Science and Technology Project (Grant No. JCYJ20150625142543461).

摘要/Abstract

摘要：

Using first-principles calculation, the contribution of A-site and B-site atoms to polarization and piezoelectricity d₃₃ in the tetragonal PbTiO₃/KNbO₃ and PbTiO₃/LaAlO₃ superlattices is investigated in this paper. It is shown that PbTiO₃/KNbO₃ superlattice has larger polarization and d₃₃ than PbTiO₃/LaAlO₃ superlattice, because there is stronger charge transfer between A(B)-site atoms and oxygen atom in PbTiO₃/KNbO₃ superlattice. In PbTiO₃/KNbO₃ superlattice, B-site atoms (Ti, Nb) make larger contribution to the total polarization and d₃₃ than the A-site atoms (Pb, K) because of the strong covalent interactions between the transition metal (Ti, Nb) and the oxygen atoms, while piezoelectricity in PbTiO₃/LaAlO₃ superlattice mainly ascribes to piezoelectric contribution of Pb atom and Ti atom in PbTiO₃ component. Furthermore, by calculating the proportion of the piezoelectric contribution from PbTiO₃ component in superlattices, we find there is different response of strain to piezoelectric contribution from PbTiO₃ component in two superlattices but still with a value larger than 50%. In PbTiO₃/KNbO₃ superlattice, the c-axis strain reduces the proportion, especially under tensile condition. Meanwhile in PbTiO₃/LaAlO₃ superlattice, PbTiO₃ plays a leading role to the total d₃₃, especially under compressive condition, and the proportion decreases as the tensile strain increases.

关键词: perovskite superlattice, first-principles, strain, cation, piezoelectricity

Abstract:

Key words: perovskite superlattice, first-principles, strain, cation, piezoelectricity

中图分类号: (Epitaxial and superlattice films)

77.55.Px

77.65.Ly (Strain-induced piezoelectric fields) 77.84.Lf (Composite materials) 78.20.Bh (Theory, models, and numerical simulation)

朱振业. First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices[J]. 中国物理B, 2018, 27(2): 27701-027701.

Zhenye Zhu(朱振业). First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices[J]. Chin. Phys. B, 2018, 27(2): 27701-027701.

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First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices

First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices

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