Cu、Ag和Au掺杂AlN的电磁性质的第一性原理研究

采用基于密度泛函理论（DFT）的平面波超软赝势法，研究了Cu、Ag、Au掺杂AlN的晶格常数、磁矩、能带结构和态密度。电子结构表明，Cu、Ag、Au的掺杂使在带隙中引入了由杂质原子的d态与近邻N原子的2p态杂化而成的杂质带，都为p型掺杂，增强了体系的导电性。Cu掺杂AlN具有半金属铁磁性，半金属能隙为0.442eV，理论上可实现100%的自旋载流子注入；Ag掺杂AlN具有很弱的半金属铁磁性；而Au掺杂AlN不具有半金属铁磁性。因此，与Ag、Au相比，Cu更适合用来制作AlN基稀磁半导体。

First-principles study on electronic and magnetic properties of Cu, Ag, and Au-doped AlN

Using the ultrapseudopotential method of plane wave based on density functional theory (DFT), the lattice constants, magnetic moment, density of states and energy band structure were calculated and discussed in detail. The electronic structures show that the incorporation of Cu, Ag and Au introduce some impurity energy bands formed by the d state hybridizing with the 2p states of the N neighbors of impurity atom in the gap. Doping of Cu, Ag, and Au are all p-doping and enhance the conductivity of doping systems. The Cu-doped AlN have a half-metallic ferromagnetic behavior and its half-metallic energy gap is 0.442eV, suggesting a 100% polarization of the conduction carriers. The Ag-doped AlN has weak half-metallic ferromagnetism, while The Au-doped AlN has not half-metallic ferromagnetism. Therefore, compared by Ag and Au doping, Cu-doped AlN is more suitable for fabricating DMSs.