AIN、GaN立方晶体的静态性质和AIN/GaN异质结的价带偏移

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。

The Static Properties of AlN and GaN,and the Valence-band offsets of AlN/GaN Heterojunction

The static properties of cubic AlN and GaN (zinc-blende structure) are calculated by ab initio LMTO method. Using average bonding energy method,the valence-band offsets of AlN/GaN strained layer heterojunction under three strained conditions (i. e. growing GaN layer on substrate of AlN,growing AlN layer on substrate of GaN,and AlN and GaN strained freely to form the hetero-junction) are predicted. Finally, the calculated results of valence-band offsets △Ev and the "alignment" of average bonding energy Em in strained layer superlattice (AlN )n (GaN)n (001), (n = 1,3, 5) are verified by supercell self-consistent calculation.