First-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2
Nd高掺杂锐钛矿相TiO2电子结构和吸收光谱的第一原理研究

According to the plane wave ultra-soft pseudo potential technique of density function theory, we perform the first-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2 with different Nd concentrations, along with those of pure anatase TiO2. The calculation results show that, within the concentration range of Nd set by this article, with the doping concentration decreasing, the band gap becomes narrow, and the absorption spectrum is red shifted more considerably. The experimental results are in accordance with the calculation results.