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Electronic structure and magnetism of transition metal doped Zn(12)O(12) clusters: Role of defects

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Title Electronic structure and magnetism of transition metal doped Zn(12)O(12) clusters: Role of defects
 
Creator GANGULI, N
DASGUPTA, I
SANYAL, B
 
Subject quantum dots
zno
1st-principles
 
Description 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. (C) 2010 [doi: 10.1063/1.3525649]
 
Publisher AMER INST PHYSICS
 
Date 2011-07-15T16:59:28Z
2011-12-26T12:49:35Z
2011-12-27T05:34:54Z
2011-07-15T16:59:28Z
2011-12-26T12:49:35Z
2011-12-27T05:34:54Z
2010
 
Type Article
 
Identifier JOURNAL OF APPLIED PHYSICS, 108(12), -
0021-8979
http://dx.doi.org/10.1063/1.3525649
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4332
http://hdl.handle.net/10054/4332
 
Language en