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计算了硅中带状层错中的空位电子态,所使用的Recursion方法是建立在原子轨道线性组合法的基础上,考虑了s-p-,d-型十个原子轨道.用Lanczos法得到了带隙及带连续态中的电子态,局域态密度是用连续连分数来表示的.硅中理想空位的三重简并态分裂为三个能级.从价态顶算起,它们的能量分别为-0.3,0.3,1.7eV.价带顶之上0.3eV的带隙态同纯层错中发现的电子态相似,但局域态密度要高一些.价带顶之上1.7eV的在导带中的电子态是一个强共振态.价带顶之下0.3eV的价带中的电子态则是一个弱共振态
The calculated vacancy states in the banded layer faults in silicon, the Recursion method used is based on the linear combination of atomic orbitals, considering s-p- and d-type ten orbitals. The band gap and the electronic states in the continuous state are obtained by the Lanczos method. The density of the local states is expressed by the continuous fraction. The triple degenerate state of the ideal vacancy in silicon splits into three energy levels. From the top of the valence state, their energy is -0.3,0.3,1.7 eV. The bandgap of 0.3eV above the valence band is similar to the one found in pure-layer faults, but the local-state density is higher. The electron state in the conduction band at 1.7 eV above the valence band is a strong resonant state. The electron state in the 0.3eV valence band is a weak resonance state