First-principles study on the effect of the interstitial oxygen ion on the spectral properties of PWO crystal and the origin of the green luminescence band

Zhang Xiuyan; Zhang Qiren; Liu Tingyu

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First-principles study on the effect of the interstitial oxygen ion on the spectral properties of PWO crystal and the origin of the green luminescence band

机译：间隙氧离子对PWO晶体的光谱性质和绿色发光带起源的影响的第一性原理研究

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The electronic structures and absorption spectra of PWO crystals containing interstitial oxygen ions have been calculated using density functional theory code CASTEP with lattice structure optimized. It is shown by calculation that: (1) the interstitial oxygen ion in the perfect PWO crystal doesn't bring any obvious absorption in the visible region; (2) the green emission of lead tungstate origin is closely related to the interstitial oxygen ion, and probably originates from the center of "WO_4 + O_i".

机译：使用具有优化的晶格结构的密度泛函理论代码CASTEP，计算了包含间隙氧离子的PWO晶体的电子结构和吸收光谱。计算表明：（1）完美PWO晶体中的间隙氧离子在可见光区没有明显吸收；（2）钨酸铅起源的绿色发射与间隙中的氧离子密切相关，并且可能起源于“ WO_4 + O_i”的中心。

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来源
《Solid State Communications》 |2007年第11期|p.647-650|共4页
作者
Zhang Xiuyan; Zhang Qiren; Liu Tingyu;
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作者单位

Information and Computing Science Department, GuangXi University of Technology, 268 Donghuan Road, Liuzhou 545006, PR China;

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原文格式 PDF
正文语种 eng
中图分类固体物理学;
关键词
A. Organic crystals; B. Point defects; D. Optical properties;

机译：A.有机晶体;B。点缺陷;D.光学性质;

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First-principles study on the effect of the interstitial oxygen ion on the spectral properties of PWO crystal and the origin of the green luminescence band

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