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

doi:10.1039/b920065g

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	First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3
	Zhang, J.1; Yao, K. L.1,2; Liu, Z. L.1; Gao, G. Y.1; Sun, Z. Y.1; Fan, S. W.1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2010
卷号	12 期号:32 页码:9197-9204
ISSN号	1463-9076
DOI	10.1039/b920065g
通讯作者	Yao, K. L.(klyao@mail.hust.edu.cn)
英文摘要	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.
资助项目	China 973 plan[2006CB921605] ; National Natural Science Foundations of China[10804034] ; National Natural Science Foundations of China[10947162] ; National Natural Science Foundations of China[20490210] ; National Natural Science Foundations of China[10774051] ; Hubei Province Natural Science Foundation of China[2008CDB002] ; Doctoral Program of Higher Education of China[20090142110063]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000280708400010
资助机构	China 973 plan ; National Natural Science Foundations of China ; Hubei Province Natural Science Foundation of China ; Doctoral Program of Higher Education of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/102994]
专题	金属研究所_中国科学院金属研究所
通讯作者	Yao, K. L.
作者单位	1.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Zhang, J.,Yao, K. L.,Liu, Z. L.,et al. First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(32):9197-9204.
APA	Zhang, J.,Yao, K. L.,Liu, Z. L.,Gao, G. Y.,Sun, Z. Y.,&Fan, S. W..(2010).First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,12(32),9197-9204.
MLA	Zhang, J.,et al."First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12.32(2010):9197-9204.