@Article{JAMS-1-177,
author = {Zeng , Zhong-LiangZheng , GuangWang , Xi-ChengHe , Kai-HuaChen , Qi-LiYu , Li and Wang , Qing-Bo},
title = {First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$},
journal = {Journal of Atomic and Molecular Sciences},
year = {2010},
volume = {1},
number = {2},
pages = {177--184},
abstract = {<p style="text-align: justify;">The electronic structure of rutile $TiO_2$ doped with double 
nitrogen atoms is studied by the plane-wave ultrasoft 
pseudopotential method based on the first-principles density 
functional theory. It has been used to analyze the effect 
of three doping positions of double $N$ on the relevant band 
structure. The calculation demonstrates that there exist 
additional states in the band gap when doping of the rutile $TiO_2$ with $N$ atoms, and the gap become narrowing. The results 
imply that the doped two $N$ atoms in the adjacent position form 
a more intermediate stable level, and the total energy is the minimum.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.110809.112909a},
url = {http://global-sci.org/intro/article_detail/jams/8079.html}
}