The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study
| Autor: | Mingwei Chen, Xiaoyu Dong, Shilie Pan, Qun Jing, Bingbing Zhang, Xuchu Huang, Zhihua Yang |
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| Rok vydání: | 2014 |
| Předmět: |
Chemistry
Inorganic chemistry Second-harmonic generation chemistry.chemical_element Electronic structure Conjugated system Condensed Matter Physics Alkali metal Electronic Optical and Magnetic Materials Ion Inorganic Chemistry Metal Crystallography Covalent bond visual_art Materials Chemistry Ceramics and Composites visual_art.visual_art_medium Physical and Theoretical Chemistry Boron |
| Zdroj: | Journal of Solid State Chemistry. 219:138-142 |
| ISSN: | 0022-4596 |
| DOI: | 10.1016/j.jssc.2014.07.027 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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