中国物理B ›› 2013, Vol. 22 ›› Issue (5): 57101-057101.doi: 10.1088/1674-1056/22/5/057101

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

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

秦国平a b, 王新强a, 郑继a, 孔春阳b, 阮海波a, 李万俊a, 赵永红b, 孟祥丹b   

  1. a College of Physics, Chongqing University, Chongqing 400030, China;
    b Key Laboratory of Optoelectronic Functional Materials, Chongqing Normal University, Chongqing 400047, China
  • 收稿日期:2012-07-09 修回日期:2012-12-26 出版日期:2013-04-01 发布日期:2013-04-01
  • 基金资助:
    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).

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

Qin Guo-Ping (秦国平)a b, Wang Xin-Qiang (王新强)a, Zheng Ji (郑继)a, Kong Chun-Yang (孔春阳)b, Ruan Hai-Bo (阮海波)a, Li Wan-Jun (李万俊)a, Zhao Yong-Hong (赵永红)b, Meng Xiang-Dan (孟祥丹)b   

  1. a College of Physics, Chongqing University, Chongqing 400030, China;
    b Key Laboratory of Optoelectronic Functional Materials, Chongqing Normal University, Chongqing 400047, China
  • Received:2012-07-09 Revised:2012-12-26 Online:2013-04-01 Published:2013-04-01
  • Contact: Wang Xin-Qiang E-mail:xqwang@cqu.edu.cn
  • Supported by:
    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).

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摘要： 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.

关键词: nonmagnetic impurity, hybridization, ferromagnetism, first-principles study

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.

Key words: nonmagnetic impurity, hybridization, ferromagnetism, first-principles study

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

  • 71.15.Mb
71.20.Nr (Semiconductor compounds) 71.55.Gs (II-VI semiconductors) 75.50.Pp (Magnetic semiconductors)