中国物理B ›› 2013, Vol. 22 ›› Issue (3): 37102-037102.doi: 10.1088/1674-1056/22/3/037102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Ferromagnetism in ZnO with (Mn,Li) codoping

马世甲, 芦鹏飞, 俞重远, 赵龙, 李琼瑶, 武成洁, 丁路   

  1. State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China
  • 收稿日期:2012-04-19 修回日期:2012-09-11 出版日期:2013-02-01 发布日期:2013-02-01
  • 基金资助:
    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).

Ferromagnetism in ZnO with (Mn,Li) codoping

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)   

  1. State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China
  • Received:2012-04-19 Revised:2012-09-11 Online:2013-02-01 Published:2013-02-01
  • Contact: Lu Peng-Fei E-mail:photon.bupt@gmail.com
  • Supported by:
    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).

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摘要： 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 (TC) of FM ordering depends on the geometric configuration, and the highest TC 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.

关键词: density functional theory, ferromagnetism, Curie temperature

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 (TC) of FM ordering depends on the geometric configuration, and the highest TC 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.

Key words: density functional theory, ferromagnetism, Curie temperature

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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