摘要
用基于密度泛函理论的全势线性缀加平面波方法和模拟缺陷结构的超原胞的方法，通过计算比较ZnO、Zn15Y1O16Zn16O15、Zn15O16和Zn14Y1O16五个体系的自旋极化电子态密度，分析了O空位和Zn空位两种点缺陷对Y掺杂ZnO薄膜磁性的贡献，计算结果表明，氧化锌和钇掺杂氧化锌薄膜的磁性都来源于Zn空位周围被极化的O原子。
To research on the magnetism characteristic of ZnO and Y-doped ZnO fihns, full-potential linearized augmented plane-wave method based on the state-of-art DFT （Density Functional Theory） were employed. The influence of the intrinsic defects such as Vo and Vz, on the magnetism of ZnO film was analysed. The results show the magnetism characteristics of ZnO and Y-doped ZnO films are all brought from the spin-polarized O atoms around Zn vacancy.
关键词
ZNO薄膜
磁性
密度泛函理论
ZnO thin film
Magnetism
Density Functional Theory
