First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3
文献信息
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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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