Half-Metallic Behavior of Transition Metal-Doped Chalcopyrite Semiconductor: LDA and SIC-LDA Calculation

Abstract

Using the first principles with local density approximation (LDA) and self-interaction-corrected local density approximation (SIC-LDA), the electronic structure of transition metal-doped copper indium sulfide chalcopyrite (CuInS2) has been calculated and the effect of low-impurity concentration on magnetic structure has been carried out for both LDA and SIC-LDA; also, the magnetic transition temperature for Cr-doped CuInS2 was reported in the concentration range of 1–6 % with LDA and SIC-LDA. It is shown that the chalcopyrite semiconductor-doped transition metals (with low concentration) exhibit a high magnetic critical temperature and half-metallic behavior that could have a significant participation in spintronic applications.