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

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 we...

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Bibliographic Details
Published in:Chinese physics B 2013-05, Vol.22 (5), p.57101-1-057101-4
Main Authors: Qin, Guo-Ping, Wang, Xin-Qiang, Zheng, Ji, Kong, Chun-Yang, Ruan, Hai-Bo, Li, Wan-Jun, Zhao, Yong-Hong, Meng, Xiang-Dan
Format: Article
Language:English
Subjects:
Copper
COPPER OXIDE
CUPROUS OXIDE
Density functional theory
DOPING
Ferromagnetism
JOINING
MAGNETIC PROPERTIES
Magnetism
MATHEMATICAL ANALYSIS
PRECIPITATES
Precipitation
ZINC OXIDE
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Summary: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 Zn sub(34)Cu sub(2)O sub(35 )N sub(1) 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.
ISSN:1674-1056
1741-4199
DOI:10.1088/1674-1056/22/5/057101