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重庆市自然科学基金(s2011BA4031)

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First-principles study on nonlocal ferromagnetism in (Cu, N)-codoped ZnO
2013年
First-principles calculations based on spin density functional theory are performed to study the spin-resolved elec- tronic properties of ZnO codoped with Cu and N. (Cu, N)-codoped ZnO exhibits magnetism, and the total magnetic mo- ment 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 Zn34Cu2035N1 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.
秦国平王新强郑继孔春阳阮海波李万俊赵永红孟祥丹
关键词:HYBRIDIZATIONFERROMAGNETISM
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