摘要
采用考虑 d电子相互作用的 spd紧束缚模型描述具有闪矿结构的半导体 Cu Cl的体能带 ,用形势散射理论方法计算了弛豫的 Cu Cl(110 )表面电子结构 ,给出了表面投影能带结构和表面波矢分辨的层态密度 .计算结果表明 :表面弛豫主要是表面层 p- p和 p-
The results of a theoretical study of the electronic structure of CuCl(110) surface are presented. The bulk electronic structure is described by the nearest neighbor tight binding formalism which proposed by Ferhat etc. Using the scattering theoretic method, we have obtained the surface projected band structure together with the wavevector resolved surface densities of states. The results show that the rehybridization between p-p and p-d electrons in the top two layers plays an important role in the relaxation.
出处
《郑州大学学报（自然科学版）》
CAS
2000年第4期37-42,共6页
Journal of Zhengzhou University (Natural Science)
基金
河南省教委和河南省科委自然科学基金资助的课题。
关键词
紧束缚模型
散射理论
弛豫
投影能带结构
态密度(110)表面
tight binding model
scattering theoretic method
surface projected band structure
densities of states
relaxation
CuCl(110) surface
