Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1594479 | Solid State Communications | 2009 | 5 Pages |
Abstract
First-principles calculations have been performed on the C-doped anatase TiO2. The doped TiO2 shows half-metallic properties and a 2.0 μB magnetic moment per cell. The magnetic coupling is closely related to the C-C distance. When the distance is shorter than a typical CC double bond (1.34Ã
Ì), the system is nonmagnetic and the dopants tend to form a cluster through a direct CC bonding interaction [Appl. Phys. Lett. 93 (2008) 132507]. When the distance is between 3.8 and 5.5Ã
Ì, there exists strong ferromagnetic or antiferromagnetic coupling between two C atoms. The ferromagnetic coupling is induced by the bent C-Ti-C unit. When the distance is further increased, the system becomes paramagnetic.
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Authors
X.F. Wang, X.S. Chen, H.B. Shu, R.B. Dong, Y. Huang, W. Lu,