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对处于不同应变状态下的超晶格（ＧａＰ）＿１（ＧａＡｓ）＿１（００１），（ＩｎＰ）＿ｎ（ＩｎＡｓ）＿ｎ（００１）（ｎ＝１，３）的电子结构进行了从头自洽计算。采用冻结势方法分析了超晶格各分子层的价带顶Ｅ＿ｖ和平均键能Ｅ＿ｍ的行为，对以Ｅ＿ｍ为能量参考的应变层超晶格价带边不连续值计算方法作了较全面的第一原理的数值检验，基于这一方法，本文分别对ＩｎＰ，ＩｎＡｓ，ＧａＰ，ＧａＡｓ和Ａｌ－Ａｓ５种化合物在３种不同的应变状态下的Ｅ＿ｍ－Ｅ＿ｖ值作了从头计算，求出了由这几种材料构成的５种应变层超晶格的ΔＥ＿ｖ值，并讨论了它们的应变效应。本文的计算结果与目前可以得到的实验结果及几个有关的界面自洽计算结果相当一致。
The electronic structure of superlattice (GaP) _1 (GaAs) _1 (001), (InP) _n (InAs) _n (001) The behavior of the valence band top E_v and the average bond energy E_m of the superlattice molecular layers was analyzed by the method of the freezing potential. The calculation method of the superlattice valence band edge discontinuity of the strained layer with E_m as the energy reference is more comprehensive Based on this method, we first calculate the E_m-E_v values of InP, InAs, GaP, GaAs and Al-As compounds at three different strain states. Based on this method, The ΔE_v values of the five strained superlattices of these materials are discussed and their strain effects are discussed. The calculation results in this paper are in good agreement with the experimental results that can be obtained at present and the self-consistent results of several related interfaces.