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本文以金刚石和闪锌矿结构半导体中的杂化键作为基函数,建立了一套将原子键函数按照晶格对称性分类以及组成对称化函数的系统方法.并提出了一种简易的求相互作用矩阵元的方法.在紧束缚方法的基础上,用集团方法计算了Si集团.由集团能级和波函数计算的局域格林函数与由能带计算的格林函数符合得很好.说明只要集团不是太小,集团能级是有物理意义的,连同权重因子|<0|n>|~2,它反映了晶体的态密度.还论证了集团方法不能求得价带顶和导带底的精确位置.
In this paper, a set of systematic methods to classify atomic bond functions according to lattice symmetry and their compositional symmetrization functions are proposed based on hybrid bonds in diamond and sphalerite semiconductors. Based on the tight binding method, the Si group is calculated by the group method, and the local Green’s function calculated by the energy level and the wave function of the group is in good agreement with the Green’s function calculated by the energy band The group is not too small, the energy level of the group is physically significant, together with the weighting factor | <0 | n> | ~ 2, which reflects the density of states of the crystal and also demonstrates that the group method can not find the valence band and the conduction band The exact location.