| 赵玉宝,秦军,吴兆锋,张娜,韩露.单斜态TiO2电子结构的第一性原理研究[J].南华大学学报(自然科学版),2009,23(3):61~64.[ZHAO YU-bao1,QIN Jun1,WU Zhao-feng1,ZHANG Na1,HAN Lu2.First-principle Calculation of the Electronic Structure of TiO2(B)[J].Journal of University of South China(Science and Technology),2009,23(3):61~64.] |
| 单斜态TiO2电子结构的第一性原理研究 |
| First-principle Calculation of the Electronic Structure of TiO2(B) |
| 投稿时间：2009-06-22 |
| DOI： |
| 中文关键词: 密度泛函 单斜态二氧化钛 能带结构 电子结构 计算模拟 |
| 英文关键词:DFT monoclinic TiO2 band structure electronic structure simulation |
| 基金项目:湖南省科技厅科研基金资助项目( 07FJ4151；06FJ41404 ) |
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| 中文摘要: |
| 基于密度泛函理论的平面波超软赝势方法,对锐钛矿相TiO2和单斜态TiO2的电子结构,能带、电子态密度进行了分析.结果表明：相对于锐钛矿相TiO2,单斜态TiO2的原子布居、Ti-O键长及重叠布居数发生了变化；单斜态TiO2的禁带变宽,理论预测其光吸收波长可发生蓝移. |
| 英文摘要: |
| The density functional theory(DFT) and the plane wave pseudo potentials (PWPP) method were employed to investigate the band gap,density of states of anatase TiO2 and monoclinic TiO2(B).It is shown that Ti-O bonds and their populations of TiO2(B) are polydispersed compared to anatase TiO2.The band gap of monoclinic TiO2(B) was wider than that of anatase TiO2,thus a blue shift is expected in the absorption spectrum of monoclinic TiO2(B). |
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