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利用Mufin-Tin轨道线性组合(LMTO)法,采用slab模型计算了半导体ZnS(111)表面的电子结构,给出了总体、局域及分波态密度,分析了两种slab模型的表面稳定性和表面态.理论态密度曲线与ZnS(111)表面同步辐射光电子能谱相符合By using the linear muffin-tin orbital (LMTO) method, the surface electronic structure of ZnS(111) slab model is calculated, the total, local and partial densities of states for these models are presented. The structure stability and surface state are discussed. Theoretical density of states is in good agreement with the experimental result obtained from the synchrotron radiation photoemission spectra of the ZnS(111) surface.
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