【摘 要】
：
It is important to investigate the electronic structures and optical properties of the UV NLO compound containing lone-pairs electrons,aiming to make a subt
【机 构】
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Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica
【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
It is important to investigate the electronic structures and optical properties of the UV NLO compound containing lone-pairs electrons,aiming to make a subtle balance among relative large SHG response,big birefringence and deep bandgap.In this paper,the electronic structures and optical properties of M2B5O9Cl(M = Sr,Ba,and Pb)have been investigated using the DFT method.The results show that the enhanced birefringence and SHG response are found in Pb2B5O9Cl comparison with that of Sr2B5O9Cl and Ba2B5O9Cl.And the enhanced birefringence and SHG response in Pb2B5O9Cl originate from the covalent interaction between the oxygen and lead atoms.
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