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采用内部求和空ｄ轨道处理下的线性丸盒轨道方法，对以ＩｎＡｓ为衬底和以ＧａＡｓ为衬底以及ＩｎＡｓ层和ＧａＡｓ层自由形变三种不同的应变状态下的超晶格（ＩｎＡｓ）ｎ／（ＧａＡｓ）ｎ（００ｌ），（ｎ＝１，２，３，４，５）的电子结构进行了全面的第一性原理计算，得出了其能带结构、带隙值及态密度分布，考察了各能隙随层厚的变化规律以及带隙的应变效应，所得结果与光致发光实验数据以及从头计算赝势方法对以ＧａＡｓ为衬底的单层超晶格（ＩｎＡ）１／（ＧａＡｓ）１的计算结果相一致．
In this paper, we use the linear orbit-orbit method under the internal summation orbit d orbit to simulate the superlattices (InAs) under three different strain states of InAs substrate, GaAs substrate, InAs layer and GaAs layer. The electronic structures of n / (GaAs) n (00l) and (n = 1,2,3,4,5) have been calculated by first-principles calculations and their band structures, band gap values and density of states Distribution, the variation law of each energy gap with layer thickness and the strain effect of band gap were investigated. The obtained results and experimental data of photoluminescence and the ab initio calculation of the pseudopotential method showed that GaAs-based single-layer superlattice (InA) 1 / (GaAs) 1 is consistent with the calculation results.