Magnetic properties of nitrogen doped ZnO |
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Authors: | Shi Li-Bin Jin Jian-Wei Zhang Tian-Qian |
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Affiliation: | Department of Physics, Bohai University, Jinzhou 121013, Liaoning Province, China |
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Abstract: | Using the first principle method based on density functional theory, this paper studies the electronic structure and the ferromagnetic stability in N-doped ZnO. The calculated results based on local density approximation (LDA) and LDA+U method show that ferromagnetism coupling between N atoms is more energetically favourable for eight geometrically distinct configurations. The dominant ferromagnetic interaction is due to the hybridization between O 2p and N 2p. The origin of the ferromagnetic state in N doped ZnO is discussed by analysing coupling between N 2p levels. We also analyse N dopant concentration and lattice strain effect on ferromagnetism. |
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Keywords: | first principles semiconductor ferromagnetism strain |
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