Density functional study on ferromagnetism in nitrogen-doped anatase TiO2

Tao, J. G.; Guan, L. X.; Pan, J. S.; Huan, C. H. A.; Wang, L.; Kuo, J. L.; Zhang, Z.; Chai, J. W.; Wang, S. J.
August 2009
Applied Physics Letters;8/10/2009, Vol. 95 Issue 6, p062505
Academic Journal
We report first principles calculations on the magnetism and electronic structures for nitrogen-doped anatase TiO2 (N:TiO2). Our calculations indicate that magnetic state is the ground state for N:TiO2 systems. An isolated N atom produces a total magnetic moment of 1.00μB and introduces spin-polarized 2p states in the band gap. The origin of the magnetic moments is the holes in N 2p π band of the N dopant. Several doping configurations studied suggest the existence of ferromagnetic coupling between N dopants. The ferromagnetism in N:TiO2 can be attributed to the hole-mediated double exchange through the strong p-p interaction between N and O.


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