First-principles study on nonlocal ferromagnetism in (Cu, N)-codoped ZnO

doi:10.1088/1674-1056/22/5/057101

Abstract First-principles calculations based on spin density functional theory are performed to study the spin-resolved electronic properties of ZnO codoped with Cu and N. (Cu, N)-codoped ZnO exhibits magnetism, and the total magnetic moment mainly originates from the p-d hybridization of Cu-N and Cu-O as well as p-p coupling interaction between N and O at the Fermi level. The Zn₃₄Cu₂O₃₅N₁ favors energetically a ferromagnetic ground state due to the existence of stable Cu-N-Cu complex. These results imply that the (Cu, N)-codoped ZnO is a promising dilute magnetic semiconductor free of magnetic precipitates, which could broaden the horizon of currently known magnetic systems.

Keywords: nonmagnetic impurity hybridization ferromagnetism first-principles study

Received: 09 July 2012
Revised: 26 December 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Nr	(Semiconductor compounds)
	71.55.Gs	(II-VI semiconductors)
	75.50.Pp	(Magnetic semiconductors)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61274128), the Natural Science Foundation of Chongqing City, China (Grant Nos. 2011BA4031 and 2013jjB0023), the Education Commission of Chongqing City, China (Grant No. KJ120608), and the Chongqing Normal University, China (Grant No. 09XLS04).

Corresponding Authors: Wang Xin-Qiang
E-mail: xqwang@cqu.edu.cn

Cite this article:

Qin Guo-Ping (秦国平), Wang Xin-Qiang (王新强), Zheng Ji (郑继), Kong Chun-Yang (孔春阳), Ruan Hai-Bo (阮海波), Li Wan-Jun (李万俊), Zhao Yong-Hong (赵永红), Meng Xiang-Dan (孟祥丹) First-principles study on nonlocal ferromagnetism in (Cu, N)-codoped ZnO 2013 Chin. Phys. B 22 057101

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First-principles study on nonlocal ferromagnetism in (Cu, N)-codoped ZnO

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