摘要
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．
Abstract 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 eonsistent with the first principle calculations,and the influence of lattice relaxation on surface electronic properties are discussed.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1998年第11期1879-1884,共6页
Acta Physica Sinica
基金
河南省自然科学基金
