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

• Published in: Physical chemistry chemical physics : PCCP Vol. 12; no. 32; pp. 9197 - 9204
• Main Authors: ZHANG, J, YAO, K. L, LIU, Z. L, GAO, G. Y, SUN, Z. Y, FAN, S. W
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 28.08.2010
• Subjects: Chemistry; Exact sciences and technology; General and physical chemistry; Polarization; Electronic structure; Electric field; Anisotropy; Optical properties; Transition element compounds; Electric energy; Theoretical study; Density functional method; Optical material; Oxides; Displacement
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/b920065g

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 ZnSnO(3) would be a candidate as a high-performance dielectric and nonlinear optical material.