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中国物理学会期刊

经验调整分区变分能带计算方法和合金能带的计算

CSTR: 32037.14.aps.33.370

EMPIRICALLY ADJUSTED ZONE-VARIATIONAL METHOD FOR BAND CALCULATIONS

CSTR: 32037.14.aps.33.370
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  • 本文提出了一种经验调整分区变分能带计算方法。它通过球外势的调整来使算得的能带更接近于实验结果。应用这一方法计算了锗和硅的能带。所得结果和实验值吻合得很好。针对在不同势场区域内用不同方法计算的特点,我们又提出了计算合金固溶体能带的新模型。运用同样的调整参数来计算锗硅合金的能带,获得了比OPW法更好的结果,从而说明这是一种有效的能带计算方法,可望在其它领域中获得更多的应用。

     

    An empirically adjusted zone-variational method for energy band calculations is presented in this paper. The potential outside the sphere is adjusted empirically to make the resulted energy band closer to experimental results. This method has been used to compute the energy bands of Si and Ge. The results agree with the experimental ones very well. In accordance with the special feature of using differen methods to solve the Schrodinger equation in different potential regions, a new computational model for alloy band is also suggested. By using the same adjusting parameters, the energy band of Si-Ge alloy is computed, which is superior to the OPW result. Thus it can be seen that the zone-variational method is an effective and prospective computational method in band theory and has considerable wide application.

     

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