【摘要】 利用第一性原理方法,计算了半导体铅盐PbTe的体晶格常数,并借助于Slab模型,对铅盐(001)表面几何结构进行了计算与分析,验证了PbTe(001)表面不发生重构,但发生明显的振荡弛豫和褶皱,并分析了铅盐(001)表面几何结构弛豫和褶皱的性质、特点和成因,为有关铅盐及其表面的实验提供了有益的解释和预测,为铅盐的广泛应用提供理论方面的参考数据。更多还原

【Abstract】 Using the first principle method, the body lattice parameters of semiconductor lead salt PbTe was reckoned, the surface geometry structure of PbTe surface was calculated and analyzed by means of Slab model, no reconfiguration but evident surge relaxation and rumpling appear on PbTe (001) surface were validated, and the properties , characteristics and formation of relaxation and rumpling about the surface geometry structure of PbTe (001) surface were infered. Helpful explanation and prediction for the experiments on lead salt and its surface and theoretical reference data for the abroad use of lead salts are provided.更多还原