中国物理B ›› 2012, Vol. 21 ›› Issue (9): 97103-097103.doi: 10.1088/1674-1056/21/9/097103

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

The electronic and magnetic properties of (Mn,C)-codoped ZnO diluted magnetic semiconductor

赵龙, 芦鹏飞, 俞重远, 马世甲, 丁路, 刘建涛   

  1. Key Laboratory of Information Photonics and Optical Communications of Ministry of Education, Beijing University of Posts and Telecommunications, Beijing 100876, China
  • 收稿日期:2012-01-09 修回日期:2012-03-01 出版日期:2012-08-01 发布日期:2012-08-01
  • 基金资助:
    Project supported by Beijing University of Posts and Telecommunications Excellent Ph. D. Student Foundation, China (Grant No. CX201114), the National Natural Science Foundation of China (Grant No. 61102024), and the Fundamental Research Funds for the Central Universities of China (Grant No. 2012RC0401).

The electronic and magnetic properties of (Mn,C)-codoped ZnO diluted magnetic semiconductor

Zhao Long (赵龙), Lu Peng-Fei (芦鹏飞), Yu Zhong-Yuan (俞重远), Ma Shi-Jia (马世甲), Ding Lu (丁路), Liu Jian-Tao (刘建涛)   

  1. Key Laboratory of Information Photonics and Optical Communications of Ministry of Education, Beijing University of Posts and Telecommunications, Beijing 100876, China
  • Received:2012-01-09 Revised:2012-03-01 Online:2012-08-01 Published:2012-08-01
  • Contact: Yu Zhong-Yuan E-mail:yuzhongyuan30@gmail.com
  • Supported by:
    Project supported by Beijing University of Posts and Telecommunications Excellent Ph. D. Student Foundation, China (Grant No. CX201114), the National Natural Science Foundation of China (Grant No. 61102024), and the Fundamental Research Funds for the Central Universities of China (Grant No. 2012RC0401).

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摘要： The electronic and magnetic properties of (Mn,C)-codoped ZnO are studied in the Perdew-Burke-Ernzerhof form of generalized gradient approximation of the density functional theory. By investigating five geometrical configurations, we find that Mn doped ZnO exhibits anti-ferromagnetic or spin-glass behaviour, and there are no carriers to mediate the long range ferromagnetic (FM) interaction without acceptor co-doping. We observe that the FM interaction for (Mn,C)-codoped ZnO is due to the hybridization between C 2p and Mn 3d states, which is strong enough to lead to hole-mediated ferromagnetism at room temperature. Meanwhile, We demonstrate that ZnO co-doped with Mn and C has a stable FM ground state and show that the (Mn,C)-codoped ZnO is FM semiconductor with super-high Curie temperature (TC=5475 K). These results are conducive to the design of dilute magnetic semiconductors with codopants for spintronics applications.

关键词: density functional theory, electronic structure, magnetism, Curie temperature

Abstract: The electronic and magnetic properties of (Mn,C)-codoped ZnO are studied in the Perdew-Burke-Ernzerhof form of generalized gradient approximation of the density functional theory. By investigating five geometrical configurations, we find that Mn doped ZnO exhibits anti-ferromagnetic or spin-glass behaviour, and there are no carriers to mediate the long range ferromagnetic (FM) interaction without acceptor co-doping. We observe that the FM interaction for (Mn,C)-codoped ZnO is due to the hybridization between C 2p and Mn 3d states, which is strong enough to lead to hole-mediated ferromagnetism at room temperature. Meanwhile, We demonstrate that ZnO co-doped with Mn and C has a stable FM ground state and show that the (Mn,C)-codoped ZnO is FM semiconductor with super-high Curie temperature (TC=5475 K). These results are conducive to the design of dilute magnetic semiconductors with codopants for spintronics applications.

Key words: density functional theory, electronic structure, magnetism, Curie temperature

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

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75.50.Pp (Magnetic semiconductors)