Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations
文献类型：期刊论文
| 作者 | Yang Zhihua ; Pan Shilie; Yu Hongwei; Lee Ming-Hsien
|
| 刊名 | JOURNAL OF SOLID STATE CHEMISTRY
 |
| 出版日期 | 2013 |
| 卷号 | 198期号:2页码:77-80 |
| 关键词 | First-principles calculation Nonlinear optical crystal Electronic structure Optical property Lone pair |
| ISSN号 | 0022-4596 |
| 通讯作者 | Yang, ZH |
| 英文摘要 | Pb4O(BO3)(2) has a layered-type arrangement with optimally aligned BO3 triangles. The optical band gap is 3.317 eV obtained via the extrapolation method from the UV-vis-IR optical diffuse reflectance spectrum, consequently the absorption edge is about 374 nm. Density functional calculations using a generalized gradient approximation were utilized to investigate the electronic structures and optical properties of Pb4O(BO3)(2). The calculated band structures show a direct gap of 2.608 eV, which is in agreement with the experimental optical band gap. A delocalized pi bonding of BO3 triangles and the stereo-effect of the lone pair 6s(2) of lead cations are studied in electron densities. The birefringence is about 0.039-0.061 with the wavelength larger than about 375 nm. The calculated second-order susceptibility d(24)=3.5 d(36) (KDP) which is well consistent with the powder SHG intensity. |
| 学科主题 | Chemistry |
| 收录类别 | SCI |
| WOS记录号 | WOS:000314320800011 |
| 公开日期 | 2013-11-07 |
| 源URL | [http://ir.xjipc.cas.cn/handle/365002/2684]  |
| 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 | Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China;Tamkang Univ, Dept Phys, Taipei 25137, Taiwan |
| 推荐引用方式 GB/T 7714 | Yang Zhihua,Pan Shilie,Yu Hongwei,et al. Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations[J]. JOURNAL OF SOLID STATE CHEMISTRY,2013,198(2):77-80. |
| APA | Yang Zhihua,Pan Shilie,Yu Hongwei,&Lee Ming-Hsien.(2013).Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations.JOURNAL OF SOLID STATE CHEMISTRY,198(2),77-80. |
| MLA | Yang Zhihua,et al."Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations".JOURNAL OF SOLID STATE CHEMISTRY 198.2(2013):77-80. |
入库方式： OAI收割
来源：新疆理化技术研究所
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