Ferromagnetism in ZnO with (Mn,Li) codoping

doi:10.1088/1674-1056/22/3/037102

Abstract First-principles calculations were performed to investigate the magnetic properties of Zn(Mn,Li)O based on the Perdew–Burke–Ernzerhof form of generalized gradient approximation. Antiferromagnetic (AFM) ordering is the ground state in Mn-doped ZnO system without the codopant of Li, while seven different geometrical configurations of Zn(Mn,Li)O prefer stable ferromagnetic (FM) ordering. We found that dopant Li can effectively change the magnetic coupling in the ZnMnO system. The Curie temperature (T_C) of FM ordering depends on the geometric configuration, and the highest T_C is about 1388 K. The FM stabilization is greatly affected by Mn–Mn distance rather than by the position of dopant Li. We propose that dopant Li mediates FM coupling through a double exchange interaction or an RKKY interaction when Li is located, respectively, near or far from Mn ions.

Keywords: density functional theory ferromagnetism Curie temperature

Received: 19 April 2012
Revised: 11 September 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	75.50.Pp	(Magnetic semiconductors)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61102024), the Fundamental Research Funds for the Central Universities of China (Grant No. 2012RC0401), and BUPT Excellent Ph.D. Students Foundation, China (Grant No. CX201114).

Corresponding Authors: Lu Peng-Fei
E-mail: photon.bupt@gmail.com

Cite this article:

Ma Shi-Jia (马世甲), Lu Peng-Fei (芦鹏飞), Yu Zhong-Yuan (俞重远), Zhao Long (赵龙), Li Qiong-Yao (李琼瑶), Wu Cheng-Jie (武成洁), Ding Lu (丁路) Ferromagnetism in ZnO with (Mn,Li) codoping 2013 Chin. Phys. B 22 037102

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Ferromagnetism in ZnO with (Mn,Li) codoping

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