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Ab initio study of the effect of oxygen vacancy on magnetism in Co doped ZnO

Published online by Cambridge University Press:  18 March 2013

S. Lardjane ,
G. Merad ,
N. Fenineche ,
H.I. Faraoun  and
A. Billard
S. Lardjane
Affiliation:
IRTES-LERMPS, UTBM, Site de Montbéliard, 90010-Belfort cedex, France LEPM-URMER, University of Tlemcen, BP 119 13000, Tlemcen, Algeria.
G. Merad
Affiliation:
LEPM-URMER, University of Tlemcen, BP 119 13000, Tlemcen, Algeria.
N. Fenineche
Affiliation:
IRTES-LERMPS, UTBM, Site de Montbéliard, 90010-Belfort cedex, France
H.I. Faraoun
Affiliation:
LEPM-URMER, University of Tlemcen, BP 119 13000, Tlemcen, Algeria.
A. Billard
Affiliation:
IRTES-LERMPS, UTBM, Site de Montbéliard, 90010-Belfort cedex, France
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Abstract

The effect of oxygen vacancy (VO) on the electronic and magnetic properties of ZnCoO was studied with first principle methods based on density functional theory (DFT). Calculations were performed, on a periodic 3×3×3 wurtzite supercell of ZnO which consists of 108 atoms with two Co ions substituted for two Zn atoms, using the generalized gradient approximation with Hubbard U correction method (GGA+U). We have studied the interatomic exchange interaction with and without VO for different configurations with different magnetic atom lattice arrangements. The total energies, electronic structures and magnetic moments were calculated for each configuration.

Keywords

magnetic propertiesspintronicII-VI
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1494: Symposium Z – Oxide Semiconductors and Thin Films , 2013 , pp. 31 - 36
Copyright
Copyright © Materials Research Society 2013 

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References

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