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采用密度泛函理论(DFT)的全势PLAPW方法,通过构造超晶胞模型,按GGA-PW91水平计算,研究Fe(Ⅲ)掺杂锐钛矿TiO_2的电子态密度、化学键性质。结果表明,Fe(Ⅲ)掺杂TiO_2后,Ti-O键长及重叠布居数发生了变化；在费米能级附近,Fe (Ⅲ)周围的O2p轨道发生分裂,并与Fe(Ⅲ)的3d轨道有较明显的重叠,导致Fe(Ⅲ)/TiO_2晶体禁带变窄。
By using PLFT method of density functional theory (DFT), the electronic density of states and chemical bonds of anatase TiO_2 doped with Fe (Ⅲ) were studied by constructing supercell cell model and calculating the level of GGA-PW91. The results show that the length of Ti-O bond and the number of overlapping occupations change when Fe (Ⅲ) is doped with TiO_2. In the vicinity of the Fermi level, the O2p orbitals around Fe (Ⅲ) The 3d orbital overlap obviously, resulting in the forbidden band narrowing of Fe (Ⅲ) / TiO_2 crystal.