Magnetic properties of nitrogen doped ZnO

doi:10.1088/1674-1056/19/12/127001

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 127001-127001.doi: 10.1088/1674-1056/19/12/127001

Magnetic properties of nitrogen doped ZnO

史力斌, 金健维, 张天羡

Department of Physics, Bohai University, Jinzhou 121013, Liaoning Province, China

收稿日期:2010-05-19 修回日期:2010-07-15 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the Science Foundation from the Educational Department of Liaoning Province of China (Grant No. L2010003).

Magnetic properties of nitrogen doped ZnO

Shi Li-Bin(史力斌)^†, Jin Jian-Wei(金健维), and Zhang Tian-Qian(张天羡)

Department of Physics, Bohai University, Jinzhou 121013, Liaoning Province, China

Received:2010-05-19 Revised:2010-07-15 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the Science Foundation from the Educational Department of Liaoning Province of China (Grant No. L2010003).

摘要/Abstract

摘要： 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.

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.

Key words: first principles, semiconductor, ferromagnetism, strain

中图分类号: (Impurities in crystals)

61.72.S-

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Nr (Semiconductor compounds) 75.50.Dd (Nonmetallic ferromagnetic materials) 75.50.Pp (Magnetic semiconductors)

史力斌, 金健维, 张天羡. Magnetic properties of nitrogen doped ZnO[J]. 中国物理B, 2010, 19(12): 127001-127001.

Shi Li-Bin(史力斌), Jin Jian-Wei(金健维), and Zhang Tian-Qian(张天羡). Magnetic properties of nitrogen doped ZnO[J]. Chin. Phys. B, 2010, 19(12): 127001-127001.

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Magnetic properties of nitrogen doped ZnO

Magnetic properties of nitrogen doped ZnO

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