Electronic structure and magnetism of transition metal doped Zn(12)O(12) clusters: Role of defects
DSpace at IIT Bombay
View Archive InfoField | Value | |
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
|
|