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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.
}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.110809.112909a}, url = {http://global-sci.org/intro/article_detail/jams/8079.html} }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.