The electronic, magnetic and optical properties of ZnO doped with doubles impurities (Cr, Fe): An LDA-SIC and Monte Carlo study

Abstract

Electronic structure, magnetic and optical properties of ZnO doped with single and double impurities Zn1−xCrxO, Zn1−xFexO, and Zn1−2xCrxFexO (x=0.03 and 0.06) are investigated using first-principles calculations. Based on the Korringa–Kohn–Rostoker method combined with the coherent potential approximation, we investigated the half-metallic ferromagnetic behavior of doubles impurities (Cr, Fe) doped ZnO. To support our results, we apply the self-interaction-corrected local density approximation (SIC-LDA) to study the electronic structure, optical and magnetic properties of Co-doped ZnO with doubles impurities (Cr, Fe) showing that the half-metallic ferromagnetic state still persists. The stability of the ferromagnetic state compared with the spin-glass state is investigated by comparing their total energies. The exchange interactions obtained from first principle calculations and used in a classical Ising model by a Monte Carlo approach resulted in ferromagnetic states with high Neel temperature.