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题名: The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study
作者: Jing, Qun; Dong, Xiaoyu; Yang, Zhihua; Pan, Shilie; Zhang, Bingbing; Huang, Xuchu; Chen, Mingwei
通讯作者: Yang, ZH
关键词: Apatite-like crystal ; Origin of SHG enhancement ; DFT method
刊名: Journal of Solid State Chemistry
发表日期: 2014
DOI: 10.1016/j.jssc.2014.07.027
卷: 219, 期:11, 页:138-142
收录类别: SCI
摘要: 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, Cd 5(BO3)3F. Combined with the first-principles method, SHG-density method and real-space atom-cutting 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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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3734
Appears in Collections:中国科学院特殊环境功能材料与器件重点试验室_期刊论文

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作者单位: Xinjiang Tech Inst Phys & Chem CAS, Key Lab Funct Mat & Devices Special Environm CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Univ Chinese Acad Sci, Beijing 100049, Peoples R China;Shihezi Univ, Sch Sci, Dept Phys, Shihezi 832000, Peoples R China;Xinjiang Inst Engn, Engn Dept Chem & Environm, Urumqi 830091, Peoples R China

Recommended Citation:
Jing, Qun,Dong, Xiaoyu,Yang, Zhihua,et al. The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study[J]. Journal of Solid State Chemistry,2014,219(11):138-142.
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