Electronic Structure and Magnetic Properties of Cobalt Doped Zinc Oxide

Authors A. Rathor1, V. Sharma2 , E. Chaturvedi3, G. Sharma4, O.U. Okeke2
Affiliations

1 Arya College of Engineering and Research Center, Kukas, Jaipur-302005, India

2 School of Physics and DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Johannesburg, 2050 South Africa

3 Institute of Technology & Management, N.H. 79, Chittor Road, Bhilwara-311001, India

4 Department of Physics, Banasthali University, Banasthali-304022, India

Е-mail [email protected]
Issue Volume 3, Year 2011, Number 1, Part 2
Dates Received 04 February 2011, in final form 29 April 2011, published online 08 May 2011
Citation A. Rathor, V. Sharma, E. Chaturvedi, et al., J. Nano- Electron. Phys. 3 No1, 268 (2011)
DOI
PACS Number(s) 75.50.Pp, 61.72.uj, 81.05.Dz, 71.20.Nr, 75.50.Dd
Keywords Magnetic semiconductors (6) , Density functional theory (5) , II-VI semicondcutors, Nonmetallic ferromagnetic materials (2) , First principle calculations (2) .
Annotation
Using the first principle methods, the electronic structure and magnetic properties of Co doped ZnO are investigated. It is found that Co substitutes Zn site in the host, and this doped configuration favors the ferromagnetic ground state. Electronic structure calculation shows that total magnetic moment for the supercell is 3.03 µB, which is mainly, contributed by Dopant (Co) 2.45 µB. The compound is found to be a semiconductor, where the filled-states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d-states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively. The total and atom resolved density of states shed light on the evolution of the electronic and magnetic properties.

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