【摘 要】
：
Large sized ultraviolet(UV)nonlinear optical(NLO)crystals SrBPO5 and BaBPO5 have been obtained successfully by top-seeded solution growth method in order to
【机 构】
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Key Laboratory of Functional Materials and Devices for Special Environments of CAS
【出 处】
：
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
Large sized ultraviolet(UV)nonlinear optical(NLO)crystals SrBPO5 and BaBPO5 have been obtained successfully by top-seeded solution growth method in order to study the mechanism of second harmonic generation(SHG)effect in borophosphates.Optical and thermal properties have been measured.SrBPO5 and BaBPO5 display large experimental gaps(6.44 and 6.14 eV)and moderate SHG coefficients(0.57 and 0.43 times of KH2PO4(KDP)).More importantly,based on the further insight into the relationship between nonlinear optical properties and crystal structure within density functional theory(DFT),we discover that BO4 groups and metal cations take essential roles in SHG effect of MBPO5(M=Sr,Ba)but not PO4 groups as expected.Moreover,PO4 groups play a counteractive role in BaBPO5 because of indirect influence from metal cations.
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