Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals
文献类型：期刊论文
| 作者 | Li, Linping; Yang, Zhihua ; Lei, Bing-Hua; Kong, Qingrong; Lee, Ming-Hsein; Zhang, Bingbing; Pan, Shilie; Zhang, Jun
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| 刊名 | Physical chemistry chemical physics : PCCP
 |
| 出版日期 | 2016 |
| 卷号 | 18期号:8页码:6077-84 |
| 中文摘要 | As potential candidates for deep-UV nonlinear optical (NLO) crystals, borosilicates and borogermanates, which contain NLO-active groups such as B-O, Si-O and Ge-O, have fascinated many scientists. The crystal structures, electronic structures and optical properties of seven borates in different B/R (R = Si, Ge) ratios have been studied using DFT methods. Through the SHG-density, we find that besides the recognized contribution of the pi-conjugation configuration of BO3 to second harmonic generation (SHG), the tetrahedra have a non-negligible influence. This is because the non-bonding p orbitals of the bridging oxygen in the tetrahedra are observably closer to the Fermi level than those in BO3, which is observed in the PDOS of Rb4Ge3B6O17 and RbGeB3O7. This conclusion would be very meaningful in the understanding of the relationship between the crystal structure and nonlinear optical properties. |
| 收录类别 | SCI |
| WOS记录号 | WOS:000371953000043 |
| 源URL | [http://ir.xjipc.cas.cn/handle/365002/4348]  |
| 专题 | 新疆理化技术研究所_新疆维吾尔自治区电子信息材料与器件重点实验室 新疆理化技术研究所_材料物理与化学研究室 |
| 作者单位 | Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China;Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences; Tamkang Univ, Dept Phys, Taipei 25137, Taiwan |
| 推荐引用方式 GB/T 7714 | Li, Linping,Yang, Zhihua,Lei, Bing-Hua,et al. Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals[J]. Physical chemistry chemical physics : PCCP,2016,18(8):6077-84. |
| APA | Li, Linping.,Yang, Zhihua.,Lei, Bing-Hua.,Kong, Qingrong.,Lee, Ming-Hsein.,...&Zhang, Jun.(2016).Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals.Physical chemistry chemical physics : PCCP,18(8),6077-84. |
| MLA | Li, Linping,et al."Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals".Physical chemistry chemical physics : PCCP 18.8(2016):6077-84. |
入库方式： OAI收割
来源：新疆理化技术研究所
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