Journal
CHEMICAL PHYSICS LETTERS
Volume 481, Issue 1-3, Pages 99-102Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.09.050
Keywords
-
Funding
- National Basic Research Program of China [2007CB613302]
- National Natural Science Foundation of China [10774091]
- Natural Science Foundation of Shandong Province [Y2007A18]
- Specialized Research Fund for the Doctoral Program of Higher Education [20060422023]
- Office of Basic Energy Sciences, Division of Materials Sciences, U.S. Department of Energy [DE-FG02-86ER45259]
Ask authors/readers for more resources
The ferromagnetic and antiferromagnetic states of anatase and rutile TiO2 doped with N atoms at oxygen sites were investigated by density functional theory calculations for a number of model N-doped TiO2 structures. The each N dopant at an O site exists as an N2- ion with net spin moment of 1.0 mu(B). In general, the spin exchange coupling between the spin moments of two N dopants is strong when the two dopants are coordinated to a common Ti atom, and whether the coupling between the two N atoms is ferromagnetic or antiferromagnetic in such a case depends on the angle N-Ti-N angle. (C) 2009 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available