Magnetic properties in Nitrogen-doped SnO2 from first-principle study

Based on first-principle spin-polarized density functional theory calculations, the electronic and magnetic properties of Nitrogen-doped SnO2 with rutile structures are investigated. Our calculations predict that the spin-polarized state, with a magnetic moment of about 1.0 μ B per Nitrogen-dopant, is more favorable in energy than the non-spin polarized state. The magnetic moment mainly arises from the p orbital of Nitrogen which substitutes the Oxygen atom, with a little contribution from the Oxygen atoms surrounding the Nitrogen atom. Furthermore, the coupling between different Nitrogen atoms is discussed, and the results show that magnetic moments between Nitrogen impurities are coupled antiferromagnetically.