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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; Yang, Zhihua; Pan, Shilie; zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn
2016
发表期刊Phys. Rev. B
卷号93期号:24
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.
文章类型Article
部门归属材料
DOI10.1103/PhysRevB.93.245125
资助者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 ; 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 ; 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 ; 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
收录类别SCI
资助者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 ; 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 ; 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 ; 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
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.siom.ac.cn/handle/181231/28137
专题中科院强激光材料重点实验室
通讯作者zhyang@ms.xjb.ac.cn; slpan@ms.xjb.ac.cn
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.,...&slpan@ms.xjb.ac.cn.(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).
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