Electronic structure and magnetic properties of (Mn, N)-codoped ZnO

doi:10.1088/1674-1056/23/12/123101

›› 2014, Vol. 23 ›› Issue (12): 123101-123101.doi: 10.1088/1674-1056/23/12/123101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Electronic structure and magnetic properties of (Mn, N)-codoped ZnO

王前进^a, 王金斌^b, 钟向丽^b, 谭秋红^a, 刘应开^a

a College of Physics and Electronic Information, Yunnan Normal University, Kunming 650500, China;
b Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105, China

收稿日期:2014-04-17 修回日期:2014-07-10 出版日期:2014-12-15 发布日期:2014-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11304273, 10764005, 11164034, 11072208, and 11032010), the Yunnan Provincial Natural Science Foundation, China (Grant No. 2010DC053), and the Scientific Research Foundation for Ph. D. Student of Yunnan Normal University.

Electronic structure and magnetic properties of (Mn, N)-codoped ZnO

Wang Qian-Jin (王前进)^a, Wang Jin-Bin (王金斌)^b, Zhong Xiang-Li (钟向丽)^b, Tan Qiu-Hong (谭秋红)^a, Liu Ying-Kai (刘应开)^a

a College of Physics and Electronic Information, Yunnan Normal University, Kunming 650500, China;
b Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105, China

Received:2014-04-17 Revised:2014-07-10 Online:2014-12-15 Published:2014-12-15
Contact: Wang Jin-Bin E-mail:jbwang@xtu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11304273, 10764005, 11164034, 11072208, and 11032010), the Yunnan Provincial Natural Science Foundation, China (Grant No. 2010DC053), and the Scientific Research Foundation for Ph. D. Student of Yunnan Normal University.

摘要/Abstract

摘要： The electronic structures and magnetic properties of (Mn, N)-codoped ZnO are investigated by using the first-principles calculations. In the ferromagnetic state, as N substitutes for the intermediate O atom of the nearest neighboring Mn ions, about 0.5 electron per Mn²⁺ ion transfers to the N^2- ion, which leads to the high-state Mn ions (close to +2.5) and trivalent N^3- ions. In an antiferromagnetic state, one electron transfers to the N^2- ion from the downspin Mn²⁺ ion, while no electron transfer occurs for the upspin Mn²⁺ ion. The (Mn, N)-codoped ZnO system shows ferromagnetism, which is attributed to the hybridization between Mn 3d and N 2p orbitals.

关键词: first-principles calculations, ferromagnetism, hybridization

Abstract: The electronic structures and magnetic properties of (Mn, N)-codoped ZnO are investigated by using the first-principles calculations. In the ferromagnetic state, as N substitutes for the intermediate O atom of the nearest neighboring Mn ions, about 0.5 electron per Mn²⁺ ion transfers to the N^2- ion, which leads to the high-state Mn ions (close to +2.5) and trivalent N^3- ions. In an antiferromagnetic state, one electron transfers to the N^2- ion from the downspin Mn²⁺ ion, while no electron transfer occurs for the upspin Mn²⁺ ion. The (Mn, N)-codoped ZnO system shows ferromagnetism, which is attributed to the hybridization between Mn 3d and N 2p orbitals.

Key words: first-principles calculations, ferromagnetism, hybridization

中图分类号: (Density-functional theory)

31.15.E

71.55.Gs (II-VI semiconductors) 75.30.Hx (Magnetic impurity interactions)

王前进, 王金斌, 钟向丽, 谭秋红, 刘应开. Electronic structure and magnetic properties of (Mn, N)-codoped ZnO[J]. , 2014, 23(12): 123101-123101.

Wang Qian-Jin (王前进), Wang Jin-Bin (王金斌), Zhong Xiang-Li (钟向丽), Tan Qiu-Hong (谭秋红), Liu Ying-Kai (刘应开). Electronic structure and magnetic properties of (Mn, N)-codoped ZnO[J]. Chin. Phys. B, 2014, 23(12): 123101-123101.

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Electronic structure and magnetic properties of (Mn, N)-codoped ZnO

Electronic structure and magnetic properties of (Mn, N)-codoped ZnO

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