采用LMTO能带从头计算方法，计算了闪锌矿（立方）结构AIN和GaN的静态性质；用平均键能方法，预言了AlN与GaN自由应变生长、以AlN为衬底和以GaN为衬底等三种不同应变状态下AlN／GaN应变层异质结的△Ev值；最后，采用超原胞（AIN）n（GaN）n（001），（n=1，3，5）界面自洽计算方法，考察了超晶格中平均键能Em的“对齐”程度和验证了价带偏移△Ev计算结果的准确性。 Using the LMTO band ab initio method, the static properties of AIN and GaN of sphalerite (cubic) structure were calculated. The average bond energy method predicted the free strain growth of AlN and GaN, with AlN as substrate and GaN as substrate (ΔNH) of AlN / GaN strained layer heterojunction in three different strain states. Finally, the interface of the AlN / GaN strained layer Calculation method, the degree of “alignment” of the average bond energy Em in the superlattice and the accuracy of verifying the calculation result of the price deviation △ Ev are investigated.