中文摘要：

针对氮化铝异质薄膜的制备，构建了两种AlN/Al 2 O 3（0001）材料生长模型，采用基于密度泛函理论的平面波超软赝势方法，对α-Al 2 O 3（0001）表面吸附AlN进行了模拟计算。分析了AlN在表面的吸附位置及其表面界面结构，发现AlN相对具有氧六角对称结构的最近邻的表面Al-O键发生了30°的偏转，稳定的化学吸附消除了吸附前表面Al-O层的驰豫，从而有利于AlN薄膜的铅锌矿结构的形成。

英文摘要：

In view of the AlN thin films preparation, two AlN/Al2O3（0001） growth models have been built. With the plane wave ultrasoft pseudo-potential method based on the density functional theory, the analog computation of the AlN surface absorption ofα-Al 2 O 3 （0001） has been made. The analysis of the AlN surface absorption site and the structures of surface and interface finds that a 30° angle of deflection exists between AlN and the nearest surface. The stability of the chemical absorption eliminates the relaxation surface absorption of Al-O film and therefore benefits the formation of the wurtzite structure of AlN film.