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学科主题: Chemistry
题名: Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)(2) by first-principles calculations
作者: Yang Zhihua; Pan Shilie; Yu Hongwei; Lee Ming-Hsien
通讯作者: Yang, ZH
关键词: First-principles calculation ; Nonlinear optical crystal ; Electronic structure ; Optical property ; Lone pair
刊名: JOURNAL OF SOLID STATE CHEMISTRY
发表日期: 2013
DOI: 10.1016/j.jssc.2012.09.024
卷: 198, 期:2, 页:77-80
收录类别: SCI
资助者: National Natural Science Foundation of China 50802110, 21001114, 11104344; "One Hundred Talents Project Foundation Program" of Chinese Academy of Sciences; "Western Light Joint Scholar Foundation" Program of Chinese Academy of Sciences
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. (C) 2012 Elsevier Inc. All rights reserved.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/2684
Appears in Collections:新疆维吾尔自治区电子信息材料与器件重点实验室_期刊论文

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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

Recommended Citation:
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.
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文件名: Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)2 by first-principles calculations.pdf
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