The Transition Metal Doped ZnO: The Self-interaction Corrected LSDA Calculation
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.
KeywordsZnO Electronic structure Semiconductors Dilute magnetic SIC-LDA
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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