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本文用Xα-SW法计算模拟间隙位和替代位Si:Pd的集团PdSi_(10)H_(16)和PdSi_4H_(12)的电子结构,结果表明:(1)最近阮圣央等人在实验上发现的Si:Pd的两个施主型新能级不可能简单地归因于Si晶格中的间隙位Pd,它们还与其它缺陷的存在有关;(2)Si晶格中替代位的Pd 将使体系发生Jahn-Teller 畸变,畸变可能类似于空位受主中心所经历的Td→D_(2d)→C_(2v)型畸变,这与Woodbury 等人根据EPR实验所提出的Si:Pd~-受主中心的几何模型相一致.
In this paper, we calculated the electronic structures of groups PdSi_ (10) H_ (16) and PdSi_4H_ (12) that simulate interstitial sites and substitution sites of Si: Pd using the Xα-SW method. The results show that: The two donor-type new energy levels of Si: Pd can not simply be attributed to the interstitial Pd in the Si lattice, which is also related to the presence of other defects; (2) substitution of Pd in the Si lattice will make the system The Jahn-Teller distortion occurs and the distortion may be similar to the Td → D_ (2d) → C_ (2v) -type distortion experienced by the vacancy acceptor center. This is consistent with Woodbury et al. Consistent with the geometric model.