Ab-initio calculations of Co-based diluted magnetic semiconductors Cd 1-xCoxX (X=S, Se, Te)

Abstract
Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic semiconductors composed of IIVI compounds Cd1-xCoxX (X=S, Se, Te) at x=0.25. From the calculated results of band structure and density of states, the half-metallic character and stability of ferromagnetic state for Cd1-xCoxS, Cd1-xCoxSe and Cd 1-xCoxTe alloys are determined. It is found that the tetrahedral crystal field gives rise to triple degeneracy t2g and double degeneracy eg. Furthermore, we predict the values of spin-exchange splitting energies Δx(d) and Δ x(p-d) and exchange constants N0α and N 0β produced by the Co 3d states. Calculated total magnetic moments and the robustness of half-metallicity of Cd1-xCo xX (X=S, Se, Te) with respect to the variation in lattice parameters are also discussed. We also extend our calculations to x=0.50, 0.75 for S compounds in order to observe the change due to increase in Co. © 2010 Elsevier B.V.

Citation
Saeed, Y., Nazir, S., Shaukat, A., & Reshak, A. H. (2010). Ab-initio calculations of Co-based diluted magnetic semiconductors Cd1−xCoxX (X=S, Se, Te). Journal of Magnetism and Magnetic Materials, 322(20), 3214–3222. doi:10.1016/j.jmmm.2010.06.001

Acknowledgements
A.H. Reshak and Y. Saeed would like to thank for the support from the institutional research concept of the Institute of Physical Biology, UFB (no. MSM6007665808).

Publisher
Elsevier BV

Journal
Journal of Magnetism and Magnetic Materials

DOI
10.1016/j.jmmm.2010.06.001

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