Details

Autor(en) / Beteiligte

• 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.

Titel

Density functional study on ferromagnetism in nitrogen-doped anatase TiO2

Ist Teil von

• Applied physics letters, 2009-08, Vol.95 (6)

Erscheinungsjahr

2009

Quelle

American Institute of Physics

Beschreibungen/Notizen

• 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.