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采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法模拟计算了PbWO4 晶体的本征能级结构 .发现价带主要由O2p轨道组成 ,含有部分W 5d轨道 ;导带主要由W 5d和O2 p的轨道组成 .发现导带底由Pb6 p1/ 2 的狭窄能级占有 .禁带宽度和价带宽度分别约为 4.8和 4eV .计算结果很好地解释了实验得到的反射谱 ,并从理论上分析了PbWO4 晶体蓝光的发光模型
The eigen-energy structure of PbWO4 crystal was simulated by using relativistic discrete variational and embedded clusters based on density functional theory. The valence band was mainly composed of O2p orbital and part of W5d orbitals. The conduction band was mainly composed of W5d And O2p orbital, and the bottom of the conduction band is found to be occupied by the narrow level of Pb6p1 / 2. The forbidden band width and the valence band width are approximately 4.8 and 4eV respectively. The calculated results well explain the experimental reflection spectra and The luminescence model of PbWO4 crystal blue light is theoretically analyzed