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中国物理学会期刊

ZnS(110)表面原子几何与电子特性的计算

CSTR: 32037.14.aps.47.1879

CALCULATION OF THE ATOMIC GEOMETRIES AND ELECTRONIC PROPERTIES OF ZnS (110) SURFACE

CSTR: 32037.14.aps.47.1879
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  • 用总能量最小方法,确定了ZnS(110)表面的原子几何结构,得到与弹性低能电子衍射实验相符的结果.利用格林函数的散射理论方法,计算了题ZnS(110)表面的电子结构,与第一性原理的计算结果进行了比较.讨论了晶格弛豫对表面电子特性的影响.

     

    The total-energy minimization method is applied to the determination of the surface structure of the ZnS(110) surface. The predicted surface atomic geometry agrees well with that obtained from elastic low-energy electron diffraction intensity analysis. The electronic structure of ZnS(110) surface has been studied by using the method of Green's function scattering theory. Our results are eonsis-tent with the first principle calculations, and the influence of lattice relaxation on surface electronic properties are discussed.

     

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