Journal
SOLID STATE COMMUNICATIONS
Volume 149, Issue 31-32, Pages 1304-1307Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2009.05.002
Keywords
Nitrogen-doped SnO2; Magnetic properties; Electronic structure; First principle
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Funding
- Natural Science Foundation of Hunan Province, China [07JJ3114, 07JJ107]
- National Natural Science Foundation of China [90606001, 50602014]
- 973 National Key Basic Research Program of China [02007CB31050]
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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 mu(B) per Nitrogen-do pant, 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 anti ferromagnetically. (C) 2009 Elsevier Ltd. All rights reserved.
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