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建议用一种基于超晶格自洽超原胞计算的形变势方法来确定ＩｎＡｓ／ＧａＡｓ应变异质界面的能带排列情况。该方法全面考虑了界面电荷、弹性应变以及自旋－轨道耦合等因素对能带排列的影响。结果表明，ＩｎＡｓ／ＧａＡｓ异质界面的能带排列具有极端显著的应变效应，通过人工控制其平面内晶格常数（可由选择不同的衬底来实现），可使其成为Ⅰ型，Ⅱ型超晶格或金属。此应变效应主要来源于单轴应力及其与自旋－轨道分裂的耦合，而流体静压和界面电荷的作用则相对很小．本文对以ＧａＡｓ为衬底情况下的计算结果与Ｘ射线光发射实验数据相一致。
It is proposed to determine the energy band arrangement of the InAs / GaAs interface by using the method of deformation potential calculated by superlattice self-consistent supercell. The method fully considers the effects of interface charge, elastic strain and spin-orbit coupling on the band arrangement. The results show that the energy band arrangement of InAs / GaAs heterostructures has extremely significant strain effect. By controlling their in-plane lattice constants (which can be achieved by choosing different substrates), they become type I and type II Lattice or metal. This strain effect mainly comes from the uniaxial stress and its coupling with spin-orbit splitting, while the effects of hydrostatic pressure and interfacial charge are relatively small. The calculation results in the case of GaAs substrate are consistent with the experimental data of X-ray emission.