First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3)

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	First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3)
	J. Zhang; K. L. Yao; Z. L. Liu; G. Y. Gao; Z. Y. Sun; S. W. Fan
	2010
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	12 期号:32 页码:9197-9204
摘要	Electronic structures, spontaneous polarization, dynamical and nonlinear optical (NLO) properties of polar oxide ZnSnO(3) with LiNbO(3) (LN)-type structure have been investigated in the framework of density functional theory. By analyzing the Born effectives of LN-type ZnSnO(3), 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.
部门归属	[zhang, j.; yao, k. l.; liu, z. l.; gao, g. y.; sun, z. y.; fan, s. w.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china;klyao@mail.hust.edu.cn
关键词	Functional Perturbation-theory Solids Polarization Lo Pseudopotentials Coefficients Crystals Exchange Phonons Oxides
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31706
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Zhang,K. L. Yao,Z. L. Liu,et al. First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3)[J]. Physical Chemistry Chemical Physics,2010,12(32):9197-9204.
APA	J. Zhang,K. L. Yao,Z. L. Liu,G. Y. Gao,Z. Y. Sun,&S. W. Fan.(2010).First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3).Physical Chemistry Chemical Physics,12(32),9197-9204.
MLA	J. Zhang,et al."First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3)".Physical Chemistry Chemical Physics 12.32(2010):9197-9204.