First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3
First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3
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LiNbO3型ZnSnO3铁电和非线性光学性质的第一性原理研究
DOI：
10.1039/b920065g
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发表时间：
2010-01-01
影响因子：
3.3
通讯作者：
Fan, S. W.
中科院分区：
文献类型：
--
作者：
Zhang, J.;Yao, K. L.;Fan, S. W.
采用密度泛函理论研究了LiNbO 3（LN）型极性氧化物ZnSnO 3的电子结构、自发极化、动力学和非线性光学性质.通过分析LN型ZnSnO_3的玻恩效应，发现Zn原子的Z ~* 表现出较大的反常行为。自发极化归因于Zn-O键之间的离子-共价混合特征导致的Zn原子的大位移。光学介电张量几乎相同，但静态介电张量表现出强烈的各向异性。此外，通过将2n + 1定理应用于依赖于电场的能量泛函，计算了非线性光学性质。大的介电常数和非线性光学系数表明LN型ZnSnO 3有望成为高性能介电和非线性光学材料。
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.