Ab initio study of ZnCoO diluted magnetic semiconductor and its magnetic properties

► We have studied the electronic and magnetic properties of ZnCoO using the GGA and GGA+U. ► The GGA+U calculations show that the ZnCoO system shows semiconductor band structures. ► The obtained magnetic moment on Co is larger in the GGA+U case. ► Antiferromagnetic order between nearest-neighbour ma...

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Bibliographic Details
Published in:Journal of alloys and compounds 2013-02, Vol.551, p.306-311
Main Authors: Lardjane, S., Merad, G., Fenineche, N., Billard, A., Faraoun, H.I.
Format: Article
Language:English
Subjects:
Ab initio calculations
Alloys
Condensed matter: electronic structure, electrical, magnetic, and optical properties
DFT
Diluted magnetic semiconductor
Doping
Exact sciences and technology
Ferromagnetism
Magnetic properties
Magnetic properties and materials
Magnetic semiconductors
Mathematical analysis
Order disorder
Physics
Semiconductors
Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)
Studies of specific magnetic materials
Zinc oxide
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Summary:► We have studied the electronic and magnetic properties of ZnCoO using the GGA and GGA+U. ► The GGA+U calculations show that the ZnCoO system shows semiconductor band structures. ► The obtained magnetic moment on Co is larger in the GGA+U case. ► Antiferromagnetic order between nearest-neighbour magnetic ions was predicted. ► Our results suggest that the range of magnetic interaction is short in ZnCoO. Transition metal-doped wide band gap semiconductors, such as ZnO, attract much attention due to the theoretical prediction that ZnO is a room temperature ferromagnetic semiconductor [1,2]. Very controversial experimental and theoretical papers have been published to discuss the origin of ferromagnetic ordering and the relevance of the Curie temperature (TC) of Co-doped ZnO [3–5]. In order to get better insight, electronic structure of CoxZn1−xO magnetic semiconductor was investigated via first principle calculations. The generalised gradient approximations (GGA) and the GGA with Hubbard U correction (GGA+U) in the framework of density functional theory (DFT) have been used. Calculations are done for different doping concentrations to discuss the contribution of different atoms in magnetic moments and magnetic coupling.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2012.09.120