Electronic, optical and magnetic properties of TM (Cr and Fe) doped Titania TiO2: Ab initio calculations, mean field approximation and Monte Carlo simulation

Abstract

TiO2:TM (TM: Cr and Fe) based dilute magnetic semiconductors are investigated within self-interaction-corrected local density approximation (SIC-PBE) from first-principles calculation. These results are compared with those calculated within standard PBE, In this system, the stability of the ferromagnetic state compared with the spin-glass state is investigated by comparing their total energies. The Ferromagnetic and half metallic behaviors was observed and conformed with the local-moment-disordered state energy for PBE and PBE-SIC approximation in [Ti0.95 TM0.05 (Cr and Fe)]O2. 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 Curie temperatures within the ambient conditions.