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; Yang, ZH
2013
发表期刊JOURNAL OF SOLID STATE CHEMISTRY
ISSN0022-4596
卷号198期号:2页码:77-80
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.
关键词First-principles Calculation Nonlinear Optical Crystal Electronic Structure Optical Property Lone Pair
学科领域Chemistry
DOI10.1016/j.jssc.2012.09.024
收录类别SCI
WOS记录号WOS:000314320800011
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/2684
专题新疆维吾尔自治区电子信息材料与器件重点实验室
通讯作者Yang, ZH
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
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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,&Yang, ZH.(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.
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