First principle calculations of the sn doped anatase TiO2

被引：0

作者：

Cao Honghong ^{[1
]}

Chen Qiang ^{[1
]}

Wang Tianmin ^{[1
]}

机构：

[1] Beijing Univ Aeronaut & Astronaut, Sch Sci, Beijing 100083, Peoples R China

来源：

RARE METAL MATERIALS AND ENGINEERING | 2008年 / 37卷 / 02期

关键词：

first-principle; full-potential linearized augmented plane wave method (FLAPW); electronic structure; charge density; TiO2;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We calculate the optimized structure and electronic structure of the So doped anatase TiO2 using the Full-potential Linearized Augmented Plane Wave method (FLAPW) in the frame of Density Functional Theory (DFT) with the Genralized Gradient Approximation (GGA). The results indicate that the unit cell of the Sn doped anatase TiO2 is larger than that of the pure one, and is stretched in z-axis. The comparison of the charge densities between the doped and the pure system shows that the chemical bond of Sn and O is stronger than that of Ti and O. With the optimized structure, we also get the band structure of the Sn doped anatase TiO2. The narrowing trend of energy gap agrees with the experiment, which maybe helpful for understanding of this system.

引用

页码：219 / 222

页数：4

共 11 条

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