Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations

CORC > 新疆理化技术研究所 > 中国科学院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

	Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations
	Yang Zhihua; Pan Shilie; Yu Hongwei; Lee Ming-Hsien
刊名	JOURNAL OF SOLID STATE CHEMISTRY
	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
内容类型	期刊论文
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.