中文摘要：

在掺杂浓度范围为2．78％-6．25％（物质的量分数）时，Ni掺杂ZnO体系吸收光谱分布的实验结果存在争议，目前仍然没有合理的理论解释．为了解决存在的争议，在电子自旋极化状态下，采用密度泛函理论框架下的第一性原理平面波超软赝势方法，构建不同Ni掺杂量的ZnO超胞模型，分别对模型进行几何结构优化和能量计算．结果表明，Ni掺杂量越大，形成能越高，掺杂越难，体系稳定性越低，掺杂体系带隙越窄，吸收光谱红移越显著．采用LDA（局域密度近似）＋U方法调整带隙．结果表明，掺杂体系的铁磁性居里温度能够达到室温以上，磁矩来源于p-d态杂化电子交换作用．Ni掺杂量越高，掺杂体系的磁矩越小．另外还发现Ni原子在ZnO中间隙掺杂时，掺杂体系在紫外光和可见光区的吸收光谱发生蓝移现象．

英文摘要：

Nowadays, the experimental results of absorption spectrum distribution of Ni doped ZnO suffer controversy when the mole fraction of impurity is in a range from 2.78% to 6.250/0. However, there is still lack of a reasonable theoretical explanation. To solve this problem, the geometry optimizations and energies of different Ni-doped ZnO systems are calculated at a state of electron spin polarization by adopting plane＊wave ultra-soft pseudo potential technique bused on the density function theory. Calculation results show that the volume parameter and lattice parameter of the doping system are smaller than those of the pure ZnO, and they decrease with the increase of the concentration of Ni. The formation energy in the O-rich condition is lower than that in the Zn-rich condition for the same doping system, and the system is more stable in the O-rich condition. With the same doping concentration of Ni, the formation energies of the systems with interstitial Ni and Ni replacing Zn cannot be very different. The formation energy of the system with Ni replacing Zn increases with the increase of the concentration of Ni, the doping becomes difficult, the stability of the doping system decreases, the band gap becomes narrow and the absorption spectrum is obviously red shifted. The Mulliken atomic population method is used to calculate the orbital average charges of doping systems. The results show that the sum of the charge transitions between the s state orbital and d state orbital of Ni2＋ ions in the doping systems Zno.9722Nio.0278O, Zno.9583Nio.0417O and Zno.9375Nio.06250 supercells are all closed to ＋2. Thus, it is considered that the valence of Ni doped in ZnO is ＋2, and the Ni is present as a Ni2＋ ion in the doping system. The ionized impurity concentrations of all the doping systems exceed the critical doping concentration for the Mort phase change of semiconductor ZnO, which extremely matches the condition of degeneration, and the doping systems are degenerate semiconductors. Ni-doped ZnO has a conductive