First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3

J. Zhang; K. L. Yao; Z. L. Liu; G. Y. Gao; Z. Y. Sun; S. W. Fan

doi:10.1039/B920065G

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First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO₃-type ZnSnO₃†

J. Zhang,^a K. L. Yao,*^ab Z. L. Liu,^a G. Y. Gao,^a Z. Y. Sun^a and S. W. Fan^a

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* Corresponding authors

^a School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China
E-mail: klyao@mail.hust.edu.cn

^b International Center of Materials Physics, Chinese Academy of Science, Shenyang 110015, China

Abstract

Electronic structures, spontaneous polarization, dynamical and nonlinear optical (NLO) properties of polar oxide ZnSnO₃ with LiNbO₃ (LN)-type structure have been investigated in the framework of density functional theory. By analyzing the Born effectives of LN-type ZnSnO₃, we find that Z* of Zn atoms show relatively large anomalous behavior. The spontaneous polarization is attributed to the large displacement of Zn atoms because of the mixed ionic–covalent character between the Zn–O bonds. The optical dielectric tensor is nearly the same; however the static dielectric tensor shows strongly anisotropy. Furthermore, the nonlinear optical properties are calculated by using 2n + 1 theorem applied to an electric-field dependent energy functional. The large dielectric constants and NLO susceptibilities indicate that the LN-type ZnSnO₃ would be a candidate as a high-performance dielectric and nonlinear optical material.

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Article information

DOI: https://doi.org/10.1039/B920065G
Article type: Paper
Submitted: 28 Sep 2009
Accepted: 16 Apr 2010
First published: 23 Jun 2010

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Phys. Chem. Chem. Phys., 2010,12, 9197-9204

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First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO₃-type ZnSnO₃

J. Zhang, K. L. Yao, Z. L. Liu, G. Y. Gao, Z. Y. Sun and S. W. Fan, Phys. Chem. Chem. Phys., 2010, 12, 9197 DOI: 10.1039/B920065G

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