基于第一性原理,以板钛矿相TiO2和稀土掺杂板钛矿相TiO2原胞为基本模型,利用MS4.0软件的castep模块结合ATK软件计算了17种稀土掺杂板钛矿相TiO2的态密度、晶格能和能隙等参数。结果证实,除Sc、Y外,其余稀土元素均有利于降低板钛矿相TiO2的能隙,这一现象与稀土外层的4f电子结构相对应。Sc和Y有利于降低板钛矿相TiO2的晶体形成能,这与此类化合物的合成能相关。 Based on the first principle, the basic model of TiO 2 with TiO 2 and rare-earth-doped titanium dioxide was taken as the basic model. Seventeen rare earth-doped TiO 2 TiO 2 particles were calculated by castep module of MS4.0 and ATK software. State density, lattice energy and energy gap parameters. The results show that except for Sc and Y, the other rare earth elements are beneficial to reduce the energy gap of TiO 2, which corresponds to the 4f electronic structure of rare earth. Sc and Y are helpful to reduce the crystal formation energy of TiO2 in brookite phase, which is related to the synthesis of these compounds.