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Electronic structure and magnetism of transition metal doped Zn12O12 clusters: Role of defects
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2010 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 108, no 12, 123911- p.Article in journal (Refereed) Published
Abstract [en]

We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TMs) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard U (GGA+U) method. Our results within GGA+U for all 3d dopants except Ti indicate that antiferromagnetic interaction dominates in a neutral, defect-free cluster. Formation energies are calculated to identify the stable defects in the ZnO cluster. We have analyzed in details the role of these defects to stabilize ferromagnetism when the cluster is doped with Mn, Fe, and Co. Our calculations reveal that in the presence of charged defects the TM atoms residing at the surface of the cluster may have an unusual oxidation state, that plays an important role to render the cluster ferromagnetic. Defect induced magnetism in ZnO clusters without any TM dopants is also analyzed. These results on ZnO clusters may have significant contributions in the nanoengineering of defects to achieve desired ferromagnetic properties for spintronic applications.

Place, publisher, year, edition, pages
2010. Vol. 108, no 12, 123911- p.
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-148088DOI: 10.1063/1.3525649ISI: 000285768800072OAI: oai:DiVA.org:uu-148088DiVA: diva2:401218
Available from: 2011-03-01 Created: 2011-03-01 Last updated: 2012-03-28Bibliographically approved

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