The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals:A first-principles study
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.
Apatite-like crystal Origin of SHG enhancement DFT method
Qun Jing Xiaoyu Dong Zhihua Yang Shilie Pan Bingbing Zhang Xuchu Huang Mingwei Chen
Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Key Labo Department of Physics,School of Science,Shihezi University,Shihezi 832000,China
国内会议
大连
英文
892-896
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）