First-principles study on nonlocal ferromagnetism in (Cu, N)-codoped ZnO
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.
- Publication:
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Chinese Physics B
- Pub Date:
- May 2013
- DOI:
- 10.1088/1674-1056/22/5/057101
- Bibcode:
- 2013ChPhB..22e7101Q