First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3
文献情報
J. Zhang, Z. L. Liu, G. Y. Gao, Z. Y. Sun, S. W. Fan
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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