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

  • E. Salmani
  • A. Benyoussef
  • H. Ez-Zahraouy
  • E. H. Saidi
Original Paper

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.

Keywords

ZnO Electronic structure Semiconductors Dilute magnetic SIC-LDA 

Notes

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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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • E. Salmani
    • 1
  • A. Benyoussef
    • 1
  • H. Ez-Zahraouy
    • 1
  • E. H. Saidi
    • 2
  1. 1.LMPHE (URAC 12), Departement de Physique, Faculté des SciencesUniversité Mohammed V-AgdalRabatMorocco
  2. 2.LPHE, Departement de Physique, Faculté des SciencesUniversité Mohammed V-AgdalRabatMorocco

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