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CuCl的体能带，用形势散射理论方法计算了弛豫的CuCl(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-d的重新杂化而引起的．%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.
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