采用相对论性的离散变分 Ｄ Ｖ Ｘα方法模拟计算了具有复杂晶体结构的 Ｐｂ Ｗ Ｏ４ 晶体的本征能级结构，其价带顶主要由 Ｏ２ｐ 轨道组成，导带底主要由 Ｗ ５ｄ 轨道构成； Ｐｂ ６ｓ 电子的绝大部分分布在距价带底～２ ｅ Ｖ 处的窄带中，同时也有少量分布在价带；禁带宽度大约是４４ ｅ Ｖ，计算结果与实验数据符合得较好． Using the relativistic discrete variational D VXα method, the intrinsic energy structure of Pb W O4 with complex crystal structure has been simulated and calculated. The valence band top consists mainly of O2p orbital, and the bottom of conduction band is mainly composed of W 5d orbitals ; Most of the Pb 6s electrons are distributed in the narrow band from ~ 2 eV at the bottom of the valence band with a small amount distributed in the valence band; the forbidden band width is about 44 eV, and the calculated results are in good agreement with the experimental data it is good.