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本文简要介绍了分区变分法和Ⅳ族半导体能带的计算,给出了金刚石、硅和锗的能带.在此基础上又讨论了自洽能带计算和经验调整能带计算方法,从而给出了分区变分法的一个完整的概貌.用新的合金能带计算模型计算了锗硅合金的能带,对无序体系电子态的计算进行了一次初步的尝试.最后从计算方法、势场特性和波函数衔接等方面对现有能带计算方法进行了分析和比较,从中看出分区变分法的优点.
This paper presents a brief introduction of the zonal variational method and the calculation of the IV semiconductor energy band, and gives the energy bands of diamond, silicon and germanium. On this basis, we also discuss the calculation of the self-consistent energy band and the empirically adjusted band calculation method A complete overview of the zonal variational method is given.The energy band of germanium-silicon alloy is calculated by a new alloy band calculation model and a preliminary attempt is made to calculate the electronic state of the disordered system.Finally from the calculation method, Potential field characteristics and the convergence of wave function and other aspects of the existing band calculation methods were analyzed and compared to see the advantages of partition variational method.