harmonic fold

The results show that the surface geometry structure of lead salt(001) is indicative of the characteristics of relaxation and fold.

用第一性原理方法计算了铅盐PbS的体晶格常数和(001)表面的几何结构,计算结果表明铅盐(001)表面几何结构具有弛豫和褶皱的特性,为铅盐的广泛应用提供了理论参考数据。