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The Transition Metal Doped ZnO: The Self-interaction Corrected LSDA Calculation

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Abstract

Electronic structures of ZnO-based dilute magnetic semiconductors (DMS) are investigated within the self-interaction-corrected local density approximation (SIC-LDA). These results are compared with those calculated within the standard LDA. The Korringa–Kohn–Rostoker method combined with coherent potential approximation has been used. We find the differences between LDA and SIC-LDA calculations, in the band-gap energy. The energetic position of the Zn 3d bands and the description of the transition-metal d bands, have been studied. In contrast to the standard LDA calculations, the results obtained within SIC-LDA are in good agreement with the experimental ones.

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Acknowledgements

We thank Professor Hisazumi Akai for fruitful discussion and for providing us with his KKR–CPA band structure calculation package (MACHIKANEYAMA-2000) and SIC-LDA package.

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Authors and Affiliations

  1. LMPHE (URAC 12), Departement de Physique, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco

    E. Salmani, A. Benyoussef & H. Ez-Zahraouy

  2. LPHE, Departement de Physique, Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco

    E. H. Saidi

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  1. E. Salmani
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  2. A. Benyoussef
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  3. H. Ez-Zahraouy
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  4. E. H. Saidi
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Correspondence to H. Ez-Zahraouy.

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Salmani, E., Benyoussef, A., Ez-Zahraouy, H. et al. The Transition Metal Doped ZnO: The Self-interaction Corrected LSDA Calculation. J Supercond Nov Magn 25, 1571–1578 (2012). https://doi.org/10.1007/s10948-012-1470-z

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  • DOI: https://doi.org/10.1007/s10948-012-1470-z

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