First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO(3)-type ZnSnO(3)
文献类型：期刊论文
| 作者 | J. Zhang ; K. L. Yao ; Z. L. Liu ; G. Y. Gao ; Z. Y. Sun ; S. W. Fan |
| 刊名 | Physical Chemistry Chemical Physics
 |
| 出版日期 | 2010 |
| 卷号 | 12期号:32页码:9197-9204 |
| 关键词 | functional perturbation-theory solids polarization lo pseudopotentials coefficients crystals exchange phonons oxides |
| ISSN号 | 1463-9076 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31706]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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