中文摘要：

基于密度泛函理论平面波超软赝势方法,采用第一原理研究未掺杂和不同浓度Nd高掺杂锐钛矿相TiO2的电子结构和吸收光谱.计算结果表明,在本文限定的Nd高掺杂浓度范围内,Nd高掺杂浓度越小,锐钛矿相TiO2的禁带宽度越窄,吸收光谱发生红移越显著.计算结果与实验结果变化趋势相一致.

英文摘要：

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 TiC〉2 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.