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题名: Electronic structure and optical properties of the nonlinear optical crystal Pb<inf>4</inf>O(BO<inf>3</inf>)<inf>2</inf> by first-principles calculations
作者: Yang, Zhihua (1) ; Pan, Shilie (1) ; Yu, Hongwei (1) ; Lee, Ming-Hsien (3)
通讯作者: Yang, Z.(zhyang@ms.xjb.ac.cn)
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
卷: 198, 页:77-80
收录类别: SCI ; EI
部门归属: (1) Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China ; (2) Graduate School of the Chinese Academy of Sciences, Beijing 100049, China ; (3) Department of Physics, Tamkang University, Taipei 25137, Taiwan
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 Pb 4O(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 π bonding of BO3 triangles and the stereo-effect of the lone pair 6s2 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 d36 (KDP) which is well consistent with the powder SHG intensity. © 2012 Elsevier Inc.
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 Pb 4O(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 π bonding of BO3 triangles and the stereo-effect of the lone pair 6s2 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 d36 (KDP) which is well consistent with the powder SHG intensity. © 2012 Elsevier Inc.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3900
Appears in Collections:中国科学院新疆理化技术研究所(2002年以前数据)_期刊论文

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Recommended Citation:
Yang, Zhihua (1); Pan, Shilie (1); Yu, Hongwei (1); Lee, Ming-Hsien (3).Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)2 by first-principles calculations,Journal of Solid State Chemistry,2013,198():77-80
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