Nonlinear electronic polarization and optical response in borophosphate BPO4
文献类型：期刊论文
| 作者 | Li, Zhi; Liu, Qiong; Han, Shujuan; Iitaka, Toshiaki; Su, Haibin; Tohyama, Takami; Jiang, Huaidong; Dong, Yongjun; Yang, Bin; Zhang, Fangfang |
| 刊名 | Phys. Rev. B
 |
| 出版日期 | 2016 |
| 卷号 | 93期号:24 |
| 通讯作者 | zhyang@ms.xjb.ac.cn ; slpan@ms.xjb.ac.cn |
| 英文摘要 | The electronic structure, nonlinear electronic polarization induced by a static external electric field, and frequency dependent second-harmonic susceptibility tensor of the borophosphate BPO4 are studied by a first-principles calculation based on density-functional theory. Our calculated results show that the borophosphate BPO4 has a large band gap similar to 10.4 eV, which is larger than the band gap of the widely used nonlinear optical crystal KBe2BO3F2. However, BPO4 also has a nonlinear coefficient d(36) = 0.92 pm/V at static limit, which also is larger than the nonlinear coefficient d(11) = 0.47 pm/V of KBe2BO3F2. The unexpected larger nonlinear coefficient of BPO4 can be interpreted by the relatively strong s-p hybridization in BPO4, which can enhance the inter-band Berry connections, while the O 2p orbitals dominating valence bands in KBe2BO3F2 are very flat, resulting from weak s-p hybridization. |
| 收录类别 | SCI |
| 资助信息 | Recruitment Program of Global Experts (1000 Talent Plan, Xinjiang Special Program); Director Foundation of XTIPC, CAS [2016RC001]; Funds for Creative Cross and Cooperation Teams of CAS; National Basic Research Program of China [2014CB648400]; National Nat |
| WOS记录号 | WOS:000377801700003 |
| 源URL | [http://ir.siom.ac.cn/handle/181231/28137]  |
| 专题 | 上海光学精密机械研究所_中科院强激光材料重点实验室 |
| 作者单位 | 中国科学院上海光学精密机械研究所 |
| 推荐引用方式 GB/T 7714 | Li, Zhi,Liu, Qiong,Han, Shujuan,et al. Nonlinear electronic polarization and optical response in borophosphate BPO4[J]. Phys. Rev. B,2016,93(24). |
| APA | Li, Zhi.,Liu, Qiong.,Han, Shujuan.,Iitaka, Toshiaki.,Su, Haibin.,...&Pan, Shilie.(2016).Nonlinear electronic polarization and optical response in borophosphate BPO4.Phys. Rev. B,93(24). |
| MLA | Li, Zhi,et al."Nonlinear electronic polarization and optical response in borophosphate BPO4".Phys. Rev. B 93.24(2016). |
入库方式： OAI收割
来源：上海光学精密机械研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。