【摘 要】
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It is an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a
【机 构】
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Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo
【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 an interesting topic to reveal the origin of the SHG intensity enhancement after substitution from alkali and alkali-earth metal atoms to cadmium in a series of apatite-like borates KSr4(BO3)3,Ca5(BO3)3F,Cd5(BO3)3F.Combined with the first-principles method,SHG-density method and real-space atomcutting method,the electronic structure,the optical properties and the contribution of respective ion and ion groups have been investigated.Second harmonic generation(SHG)responses are mainly attributed to BO3 groups with π conjugated configuration and their alignment framework.The contributions of A site are more important in CaBOF and CdBOF compounds than in KSrBO.It is also demonstrated that the strong covalent interactions between the boron–oxygen groups and the cadmium atoms contribute the enhancement of SHG responses after substitution from alkali and alkali-earth metal atoms.
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