Ferromagnetism in carbon-doped ZnO films from first-principle study |
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Authors: | Xiaofang Wang Ruibin Dong |
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Institution: | National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China |
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Abstract: | First-principle calculations based on density functional theory have been performed on the nonmagnetic 2p light element C-doped ZnO thin films. The total energies and magnetism of the system are calculated with a ten-layer slab along ( ) direction. The results show that the C-doped ZnO thin films are ferromagnetic. A single C is preferable to occupy the subsurface site. As the concentration of C atoms increases, the ferromagnetic coupling among the dopants is more favorable, and they tend to form a cluster around the Zn atom at the film surface. The ferromagnetism is predicted to be mainly from a p-d exchange-like p-p coupling interaction and a p-d exchange hybridization. The p-p coupling interaction is the dominative mechanism. |
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Keywords: | 75 70 Cn 75 50 Pp 75 30 -m 72 80 Ey |
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