物理学报Issue(23)：237101-1-237101-6,6.DOI:10.7498/aps.62.237101
重氧空位对金红石型和锐钛矿型TiO2导电性能影响的模拟计算
Effect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation
摘要
Abstract
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.关键词
重氧空位/金红石型和锐钛矿型TiO2/导电性能/第一性原理Key words
heavy oxygen vacancy/rutile and anatase TiO2/conductivity/first-principles引用本文复制引用
侯清玉,乌云,赵春旺..重氧空位对金红石型和锐钛矿型TiO2导电性能影响的模拟计算[J].物理学报,2013,(23):237101-1-237101-6,6.基金项目
国家自然科学基金(批准号:61366008,51261017)、教育部“春晖计划”资助项目和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.*Project supported by the National Natural Science Foundation of China (Grant Nos.61366008,51261017), the Ministry of Education“Spring Sunshine”Plan Funding, and the CollegeScience Research Projectof Inner Mongolia Autonomous Region, China (Grant No. NJZZ13099) （批准号:61366008,51261017）
