The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 中国科学院特殊环境功能材料与器件重点试验室

	The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)
	Jing, Q (Jing, Qun)1; Dong, XY (Dong, Xiaoyu)1; Chen, XL (Chen, Xinglong)1; Yang, ZH (Yang, Zhihua)1 ; Pan, SL (Pan, Shilie)1 ; Lei, C (Lei, Chen)1
刊名	CHEMICAL PHYSICS
	2015
卷号	453 页码:42-46
关键词	Birefringence and SHG response DFT methods Lone-pairs electrons
通讯作者	Yang, ZH
英文摘要	It is important to investigate the electronic structures and optical properties of the UV NLO compound containing lone-pairs electrons, aiming to make a subtle balance among relative large SHG response, big birefringence and deep bandgap. In this paper, the electronic structures and optical properties of M2B5O9Cl (M = Sr, Ba, and Pb) have been investigated using the DFT method. The results show that the enhanced birefringence and SHG response are found in Pb2B5O9Cl comparison with that of Sr2B5O9Cl and Ba2B5O9Cl. And the enhanced birefringence and SHG response in Pb2B5O9Cl originate from the covalent interaction between the oxygen and lead atoms.
收录类别	SCI
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/4895]
专题	新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试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	1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm, Urumqi 830011, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Shihezi Univ, Sch Sci, Dept Phys, Shihezi 832000, Peoples R China 4.Xinjiang Inst Engn, Engn Dept Chem & Environm, Urumqi 830091, Peoples R China
推荐引用方式 GB/T 7714	Jing, Q ,Dong, XY ,Chen, XL ,et al. The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)[J]. CHEMICAL PHYSICS,2015,453:42-46.
APA	Jing, Q ,Dong, XY ,Chen, XL ,Yang, ZH ,Pan, SL ,&Lei, C .(2015).The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb).CHEMICAL PHYSICS,453,42-46.
MLA	Jing, Q ,et al."The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)".CHEMICAL PHYSICS 453(2015):42-46.