摘要
基于密度泛函理论框架下的第一性原理平面波超软赝势方法,构建了未掺杂与相同重氧空位金红石型和锐钛矿型TiO1.9375超胞模型,分别对模型进行了几何结构优化、能带结构分布和态密度分布的计算.结果表明,氧空位后金红石型和锐钛矿型TiO2体系体积均变大,同时,锐钛矿型TiO1.9375超胞的稳定性、迁移率以及电导率均高于金红石型TiO1.9375超胞.计算结果和实验结果相一致.
The pure and heavy oxygen vacancy for both rutile and anatase supercell models of TiO1.9375 were structured by using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory, the geometry optimizations, band structures, and density of states of these models were calculated. Results show that the volumes become greater for both heavy oxygen vacancy rutile and anatase, meanwhile, all of the stability, mobility, and conductivity of anatase supercell model of TiO1.9375 ore greater than the rutile supercell model, which are in agreement with the experimental results.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2013年第23期288-293,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:61366008
51261017)
教育部"春晖计划"资助项目
内蒙古自治区高等学校科学研究项目(批准号:NJZZ13099)资助的课题~~