CAJ | 학술논문

基于密度泛函理论平面波超软赝势方法，采用第一性原理对不同浓度Sm掺杂锐钛矿相TiO2超胞的结构优化、形成能、能带结构、态密度、差分电荷分布和光学性质进行了计算。结果表明Sm掺杂后锐钛矿相TiO2超胞的电子结构变化很大。在限定的浓度范围内，掺杂浓度越小，形成能越小，掺杂越容易，电子寿命越长，带隙宽度越窄，吸收光谱红移越显著。计算结果与实验结果一致。
기우밀도범함이론평면파초연안세방법，채용제일성원리대불동농도Sm참잡예태광상TiO2초포적결구우화、형성능、능대결구、태밀도、차분전하분포화광학성질진행료계산。결과표명Sm참잡후예태광상TiO2초포적전자결구변화흔대。재한정적농도범위내，참잡농도월소，형성능월소，참잡월용역，전자수명월장，대극관도월착，흡수광보홍이월현저。계산결과여실험결과일치。
Based on first principles within density-functional theory, using the plane-wave ultra-soft pseudo po tential method, We have calculated the geometry optimization, the formation energy, the band structure, the density of states, the electron density differences, and the with different Sm concentrations. The results show that, optical properties of Sm-doping anatase TiO2 models when Sm atom was doped in TiO2, it significantly changes the electron structure of the anatase TiO2 supercell. Within the concentration range set in this work, with the decrease of doping concentration, the formation energy of the Sm system becomes lower, the doped becomes easier, the electronic has a longer life, the doping of Sm atom also leads to the decrease of band gap, and more significant red shift of the absorption spectrum. The calculation results are in agreement of the experi ment results.