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李明宪

作品数:2 被引量:17H指数:1
供职机构:台湾淡江大学更多>>
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First-principles Study on Enhanced Optical Stability of BaMgAl10O17:Eu^2+ Phosphor by SiN Doping
2012年
Using density functional theory, we studied band structure, density of states, optical proper- ties and Mulliken population of the pure and SiN doped BaMgAl10017:Eu^2+ (BAM:Eu^2+) phosphors. Calculation results showed that the bands of BAM:Eu2+ were of low band energy dispersion, indicating large joint density of states, hence high performance of optical absorption and luminescence. BAM:Eu^2+ showed stronger absorption intensity while Eu^2+ occupied the BR sites instead of the mO sites. The concentration of Eu^2+ at BR sites increased while that at mO sites decreased after Si-N doping. The influence of the variation of Eu^2+ distribution on the spectra was stronger than the influence of the decrease of Eu^2+ PDOS when SiN concentration was lower than 0.25, therefore the absorption and luminescence intensity of BAM:Eu^2+ were enhanced. Mulliken population of Si-N bond was higher than A1-O bond, while that of Eu-N bond was higher than Eu-O bond as well, indicating that Si-N bonds and Eu-N bonds possessed higher covalence than Al-O bonds and Eu-N bonds respectively. The existence of Si-N bonds and Eu-N bonds enhanced the local covalence of Eu^2+, hence the optical stability of BAM:Eu^2+.
王逸飞王义飞高靖昆李明宪贺伟徐鑫郝绿原陈俊华
关键词:PHOSPHORSFIRST-PRINCIPLES
NaNO_2晶体线性和非线性光学系数的计算被引量:17
2001年
使用从头计算平面波赝势方法 ,计算了NaNO2 晶体电子能带结构 ,并使用改进的倍频公式计算了它的线性折射率和静态二级非线性系数 ,所得到的结果和实验值相符 .采用实空间原子切割方法分析了阳离子和阴离子基团对光学性质的贡献 .计算表明 (NO2 ) - 基团对双折射率和倍频系数的贡献占主要地位 。
林哲帅王志中陈创天李明宪
关键词:电子能带结构非线性光学系数
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