Effect of Fe doping on the structural, optical and electronic properties of BaTiO3: DFT based calculation

Abstract

In this paper, the effect of high concentrated Iron (Fe) doping on the structural, electronic and optical properties of Barium Titanate (BaTiO3) based on density functional theory (DFT) are reported. The calculated lattice parameters show that the phase of BaTiO3 transformed into tetragonal from cubic phase after Fe doping. The electronic structure shows that Fe creates some defect states in the energy band which create weak coordinate covalent bond because of metal-metal interaction. The complex dielectric function, absorption, reflectivity, refractive index, optical conductivity and energy-loss spectrum for BaTiO3 and Fe doped BaTiO3 are calculated, and the results show a dramatic behavior near Fermi level after Fe doping.