物理学报2012，Vol.61Issue(11)：419-425,7.
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
First-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2
摘要
Abstract
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.关键词
Nd高掺杂/锐钛矿相TiO2/红移/第一原理Key words
heavily Nd-doped/anatase TiO2/red shift/first principle分类
数理科学引用本文复制引用
张振铎,侯清玉,李聪,赵春旺..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[J].物理学报,2012,61(11):419-425,7.基金项目
内蒙古自治区自然科学基金 （）
国家自然科学基金 （）
内蒙古自治区高等学校科学技术研究项目（批准号：NJ10073）资助的课题 （）
