28 March 2011 A density functional theory study on the electronic and magnetic properties of (Mn,N)-codoped ZnO
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Proceedings Volume 7940, Oxide-based Materials and Devices II; 79400I (2011) https://doi.org/10.1117/12.873130
Event: SPIE OPTO, 2011, San Francisco, California, United States
Abstract
A first-principles study has been performed to evaluate the electronic and magnetic properties of the Zn1-xMnxO1-yNy system. Doping Mn atoms introduces local magnetic moments, while doping N atoms introduces carriers. It is worth noting that intrinsic Mn-doped ZnO favors antiferromagnetic (AFM) ordering, and this cannot be changed by raising Mn ions concentration continuously. However, by the codoping N and Mn, it is possible to change the ground state from no-metallic AFM to half-metallic ferromagnetic (FM) and make ZnO as a dilute magnetic semiconductor. We have succeeded in describing the change (from AFM to FM) by using the magnetic interaction that is hole-mediated FM due to the hybridization between N 2p and Mn 3d states. Furthermore, the most stable configurations are found to be -O-Mn-N-Mn-O-.Our results are in good agreement with other theoretical results that are additional holes carriers is one of the possible mechanisms.
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L. Zhao, L. Zhao, P. F. Lu, P. F. Lu, Z. Y. Yu, Z. Y. Yu, X. T. Guo, X. T. Guo, Y. Shen, Y. Shen, H. Ye, H. Ye, G. F. Yuan, G. F. Yuan, } "A density functional theory study on the electronic and magnetic properties of (Mn,N)-codoped ZnO", Proc. SPIE 7940, Oxide-based Materials and Devices II, 79400I (28 March 2011); doi: 10.1117/12.873130; https://doi.org/10.1117/12.873130
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