中文摘要：

采用基于密度泛函理论（DFT）的平面波超软赝势（PwPP）方法，对Ni掺杂前后锐钛矿型TiO2的超晶胞体系进行了几何结构优化，从理论上给出了掺杂体系的晶格参数。模拟计算了Ni掺杂对锐钛矿型TiO2的电子结构和光学性质的影响，得到了掺杂前后的能带结构、电子态密度分布、光吸收系数，分析了掺杂前后电子结构和光学性质的变化。结果表明：Ni掺杂锐钛矿型TiO2后，在价带和导带之间出现了主要由O-2p和Ni-3d共同作用而产生的杂质能级，导致禁带宽度变窄；可见光区吸收系数增大，拓宽了光相应范围。这些计算结果很好地解释了Ni掺杂锐钛矿型TiO2在可见光下具有良好的光催化性能的内在原因。由实验结果知：Ni掺杂锐钛矿TiO2相应可见光的范围变宽。由此说明，计算结果与实验结果一致。

英文摘要：

Based on density function theory （ DFT）, the electronic structure and optical properties of Ni-doped anatase TiO2 （ Ni/TiO2 ） have been studied using plane wave uhra-soft pseudo-potential （PWPP） in the present paper. Cell parameters, density of states, band structures and optical absorption coefficient of pure and Ni-doped anatase TiO2 have been calculated. Subsequently, the changes of band structures and optical properties between TiO2 and Ni/TiO2 were studied. The results show that there are some new bands ap- peared between the value band edge and the conduction band edge in Ni-doped anatase TiO2. These changes lead to the narrowing of band gap and also larger optical absorption coefficient in visible-light. All of these results explain the higher photocatalytic properties of Ni/TiO2 in visible-light region. Theoretical results fit well with the experimental references.