【摘 要】
：
Introducing NO3 groups or some rare-earth metals is one strategy to obtain potential optical functional materials without influencing the transmittance in u
【机 构】
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Key Laboratory of Functional Materials and Devices for Special Environments,Xinjiang Technical Insti
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
Introducing NO3 groups or some rare-earth metals is one strategy to obtain potential optical functional materials without influencing the transmittance in ultraviolet(UV)/deep-UV region.In this work,a new crystal,Na4La2(NO3)10·2H2O(NLN)containing these two units was obtained for the first time by slow evaporation method at room temperature with dimensions of 3 × 2 × 0.75 mm3.It processes an anomalous high UV cutoff edge totally different to alkali/alkaline-earth metals nitrates and rare-earth metal borates.Meanwhile,K2La(NO3)5·2H2O(KLN)whose structure similar to NL·N have a noticable improvement in linear optical property compared NLN and a large second harmonic generation effect.To clarify the inner mechanism or synergy of NO3 and rare-earth metals on influencing electronic structure and optical properties,the trivalent rare-earth metal nitrates such as Na4La2(NO3)10·2H2O and K2La(NO3)5·2H2O have been studied systematically by the first-principles in comparison with related borates.It reveals that the unique(d-p)π interaction generating from trivalent rare-earth metal and oxygen of NO3 hinders the large band gap,enhances the second harmonic generation(SHG)effect and strengthens optical anisotropy when the coordination environment is non-uniform in electronegativity.In particular,the hierarchical band gap is related to the degree of interaction that depends on the delocalization of O-2p orbitals in the groups,which offers a way to design new functional materials with special characters by controlling cations or anionic groups.
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