N空位对Cu掺杂AlN电磁性质的影响的第一性原理研究

利用基于密度泛函理论的平面波超软赝势法研究了N空位对Cu掺杂AlN的电子结构和磁学性质的影响。结果表明，与Cu最近邻的N原子更易失去形成N空位。N空位的引入减小了Cu掺杂AlN体系的半金属能隙；减弱了Cu及其近邻N原子的自旋极化的强度以及Cu3d与N2p轨道间的杂化，因而减小了体系的半金属铁磁性。因此，制备Cu掺杂AlN稀磁半导体时应尽可能地避免产生N空位。

First-principles study of effects on single N vacancy on electronic structure and ferromagnetism of Cu-doped AlN

The effects of single N vacancy on electronic structure and ferromagnetism of Cu-doped AlN are studied using the ultrapseudopotential method of plane wave based on density functional theory (DFT). The calculations show that the N vacancy neighbouring the Cu atom prefers to form. The incorporation of the N vacancy weakens half-metallic ferromagnetism of Cu-doped AlN, because the introduction of the N vacancy weakens spin polarization strength of Cu and its neighbouring N atoms and the hybridization between Cu3d and N2p. So, When Cu-doped AlN DMSs beening preparing, the form of N vacancys should be as fas as possible to be avoided in rich N surroundings.