Hf掺杂锐钛矿TiO2电子结构的第一性原理研究

采用基于密度泛函理论的平面波超软赝势方法对Hf掺杂锐钛矿型TiO2的电子结构进行了第一性原理研究。对通过对能带和电子态密度的分析，发现在Hf掺杂后，导带底和价带顶同时降低，但是由于价带顶下降的比导带底多，从而使得锐钛矿型TiO2的禁带宽度变窄。

First principle study of the electronic structure of hafnium-doped anatase TiO2

Crystal structures and electronic structures of hafnium doping anatase TiO₂ were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory within the generalized gradient approximation. The calculated results show that the lattice parameters a and c of Hf-doped anatase TiO₂ are larger than those of intrinsic TiO₂ under the same calculated condition. The calculated band structure and density of states show that the conduction band width of Hf-doped TiO₂ is broadened which results in the band gap of Hf-doped being smaller than the band gap of TiO₂.