TY - JOUR
T1 - First-Principles Study on the Structural and Electronic Properties of Double $N$ Atoms Doped-Rutile $TiO_2$
AU - Zeng , Zhong-Liang
AU - Zheng , Guang
AU - Wang , Xi-Cheng
AU - He , Kai-Hua
AU - Chen , Qi-Li
AU - Yu , Li
AU - Wang , Qing-Bo
JO - Journal of Atomic and Molecular Sciences
VL - 2
SP - 177
EP - 184
PY - 2010
DA - 2010/01
SN - 1
DO - http://doi.org/10.4208/jams.110809.112909a
UR - https://global-sci.org/intro/article_detail/jams/8079.html
KW - rutile $TiO_2$, $N$-doping, density functional theory.
AB - <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>