화학공학소재연구정보센터
Thin Solid Films, Vol.518, No.4, 1194-1196, 2009
First-principles calculations of electronic structure on (Ti,Co)O-2 within self-interaction-corrected LDA
Electronic structure of TiO2 (rutile) based dilute magnetic semiconductors (DMS) are investigated within self-interaction-corrected local density approximation (SIC-LDA) from first-principles calculation. These results are compared with those calculated within standard LDA. It is found that the calculated band-gap energy in the host TiO2 is different within the LDA and the SIC-LDA. We find that high-spin state is predicted within the SIC-LDA with oxygen vacancy. The calculated density of states within SIC-LDA is in good agreement with photoemission results. (C) 2009 Elsevier B.V. All rights reserved.