Optical and magnetic characteristics of BaTi1-xCoxO3: A first-principles study

Abstract

The full potential linearized augmented plane wave (FP-LAPW) approach based on the density functional theory (DFT) is employed to know the effect of Co doping on the electronic, optical, and magnetic characteristics of BaTi1-xCoxO3 at x= 8.33%, 16.66%, 25%, and 50%. The computed spin-polarized electronic band structure (BS) and the density of states (DOS) elucidate that the BaTi1-xCoxO3 compound has a ferromagnetic semiconductor behavior at all doping concentrations. The results indicate that the magnetic moment in BaTi1-xCoxO3 is found due to the p-d hybrid orbitals of Co. Moreover, the optical features of the Co-doped BTO compound are evaluated by analyzing the refractive index, reflectivity, absorption coefficient, optical conductivity, and dielectric constant under different concentrations. The outcomes revealed that the BaTi1-xCoxO3 compound is a good candidate for spintronics and optoelectronic applications.