Structural, electronic and optical properties of strontium and nickel co-doped BaTiO3: A DFT based study

Abstract

Density functional theory-based investigation of the structural, electronic, and optical properties of pristine and strontium, nickel doped barium titanate has been carried out by the plane-wave pseudopotential technique with generalized gradient approximation. The lattice constants of optimized structure, the electronic band structures, total and partial density of states and the optical properties such as absorption, reflectivity, dielectric function, photoconductivity, refractive index and the loss function of the pristine and doped materials have been calculated and thoroughly explained. In this study, we have found (Sr, Ni) co-doping in BTO reduces the lattice constant and structural volume. The band gap of co-doped material found less than the pristine BTO. The simulated optical spectroscopic analysis reveals that the (Sr, Ni) co-doped materials are good dielectric and photoconductive materials.