用第一性原理的密度泛函理论计算了PbSe(001)表面的几何结构和电子特性.计算结果表明:PbSe(001)表面几层原子出现明显的振荡弛豫现象,但没发生重构,第一、二原子间距减小,第二、三层原子间距增大,同时也发现表面层原子出现褶皱.该表面的直接带隙出现在X点,在导带底和价带顶附近出现4个表面共振态,另外两个表面态分别出现在-4.0eV附近和-11.5eV附近.
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