本文应用平均键能理化和形变势方法对理想的Ｓｉ－ＧａＡｓ（００１）异质界面的价带不连续性进行了理论确定，全面分析了应变的静流体分量和单轴分量所起的作用，以及阳离子浅ｄ轨道的影响．得出了Ｓｉ－ＧａＡｓ（００１）系统的各价带能量不连续值与弹性应变的定量关系，并对结果进行了讨论． In this paper, the average bond energy physico-chemical and deformation potential method is used to determine the valence-band discontinuity of an ideal Si-GaAs (001) heterogeneous interface theoretically. The effects of static fluid component and uniaxial component of strain are comprehensively analyzed. As well as the effects of shallow d orbital cations. The quantitative relationship between the discontinuities in energy valence band and elastic strain of Si-GaAs (001) system was obtained, and the results were discussed.