Nonlinear electronic polarization and optical response in borophosphate BPO4

CORC > 上海光学精密机械研究所 > 中国科学院上海光学精密机械研究所 > 中科院强激光材料重点实验室

	Nonlinear electronic polarization and optical response in borophosphate BPO4
	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
	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
内容类型	期刊论文
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).