Ti，Cu和Zn掺杂AlN纳米片电磁性质的第一性原理研究
First-principles study on electronic and magnetic properties of Ti，Cu，and Zn-doped AlN nanosheets

采用基于密度泛函理论(DFT)的全势线性缀加平面波法(FP-LAPW)研究了过渡金属Ti，Cu，Zn掺杂AlN纳米片的电子结构、磁性和稳定性.结果表明，Ti，Cu，Zn单掺杂均表现出半金属铁磁性，磁性主要是由于杂质原子的3d态与近邻N原子的2p态的轨道杂化.形成能的计算结果表明Ti掺杂AlN体系相对Cu和Zn掺杂结构更稳定.因此，相比于Cu和Zn，Ti掺杂AlN纳米片更适合用来制作稀磁半导体.
Using the full-potential linearized augmented plane-wave (FP-LAPW) based on the density functional theory (DFT)，the electronic structures，magnetisms and stabilities of transition metal(TM=Ti，Cu，Zn) -doped AlN nanosheets were studied. The results indicate that Ti-，Cu-，or Zn monodoping system has a half-metallic ferromagnetic behavior，and the magnetism comes mainly from the orbital hybridization of 3d state of the TM atoms and 2p states of neighboring N atoms. The formation energy calculation results show that Ti-doped AlN is more stable than Cu- and Zn-doped AlN. Therefore，compared with Cu and Zn doping，Ti-doped AlN nanosheet is more suitable for fabricating DMSs.