硅铋石型Ba3Eu(PO4)3和Sr3Eu(PO4)3晶体结构和光学性质的比较

来源 :第八届国际分子模拟与信息技术应用学术会议 | 被引量 : 0次 | 上传用户:l_zhijie1234
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在本工作,中合成了Ba3Eu(PO4)3和Sr3Eu(PO4)3样品,基于粉末衍射的数据,首次用Rietveld全谱拟合的方法确定了其晶体结构.荧光光谱测试表明在396nm的近紫外光照射下,Ba3Eu(PO4)3和Sr3Eu(PO4)3呈现出了从红色到橙色的发射,并且在596nm和613nm出现了很强的发射峰,分别对应Eu离子5D0→7F1和5D0→7F2的跃迁.同时用第一性原理计算的手段计算了两个化合物的电子能带结构,揭示了价带顶部主要由P,O和Eu的轨道所占据,尤其是尖锐的Eu7f的峰占据了价带的最高点.
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