Electronic structures of (Zn, TM)O (TM: V, Cr, Mn, Fe, Co, and Ni) in the self-interaction-corrected calculations

We calculate the electronic structures of ZnO-based dilute magnetic semiconductors within the self-interaction-corrected local density approximation. The results are compared with those calculated within the standard local density approximation. We find the differences in the band gap energy, the energetic position of the Zn 3d bands, and the description of the transition-metal d bands. (c) 2006 Elsevier B.V. All rights reserved.