N空位对Cu掺杂AlN电磁性质的影响的第一性原理研究  

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

作　　者：聂招秀[1] 王腊节[2] 

机构地区：[1]南昌工程学院,南昌330099 [2]南昌航空大学科技学院,南昌330034

出　　处：《原子与分子物理学报》2013年第2期299-304,共6页Journal of Atomic and Molecular Physics

摘　　要：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N空位的产生.The effects of single N vacancy on the electronic structure and ferromagnetism of Cu-doped AIN 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 ineor- poration of the N vacancy weakens half-metallic ferromagnetism of Cu-doped A1N because it can weaken the spin polarization strengths of Cu and its neighbouring N atoms and the hybridization between Cu3d and N2p. So, in the preparation of Cu-doped A1N DMSs, the form of N vacancies should be avoided as far as possible.

关 键 词：N空位 Cu掺杂AlN 电子结构 铁磁性 第一性原理 

分 类 号：O482.54[一般工业技术—材料科学与工程]