4.6 Article

Density functional study on ferromagnetism in nitrogen-doped anatase TiO2

Journal

APPLIED PHYSICS LETTERS
Volume 95, Issue 6, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3204463

Keywords

ab initio calculations; density functional theory; electronic structure; energy gap; exchange interactions (electron); ferromagnetic materials; magnetic moments; nitrogen; semiconductor doping; semimagnetic semiconductors; spin polarised transport; titanium compounds

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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 1.00 mu(B) and introduces spin-polarized 2p states in the band gap. The origin of the magnetic moments is the holes in N 2p pi 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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