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本文用Xα-SW法研究硅中间隙式4d过渡金属杂质的电子结构.计算结果表明杂质在硅晶体的禁带中引起深能级.和硅中间隙式3d过渡金属杂质的电子结构相比较,我们得到以下两个重要结论:(1)硅中间隙式4d和3d过渡金属杂质性质有类似的化学趋势;(2)发现Pd杂质原子的4d电子态受到周围晶体场作用所产生的位于价带中的成键态dt_2和de(价带中的共振态)有异常大的能量差,即受到很大晶格场劈裂.
In this paper, the Xα-SW method was used to study the electronic structure of interstitial 4d transition metal impurities in silicon. The calculated results show that the impurities cause deep levels in the forbidden band of the silicon crystal. Compared with the electronic structure of interstitial 3d transition metal impurities in silicon, We get the following two important conclusions: (1) The interstitial 4d and 3d transition metal impurities in Si have a similar chemical tendency; (2) The 4d electronic states of Pd impurity atoms are found in the valence band In the bond state dt_2 and de (valence band in the resonant state) have an unusually large energy difference, that is subject to a large lattice field splitting.