DFT Study of Electronic and Optical Properties of Nickel doped Barium Titanate nanostructures

In this paper, the electronic and optical properties of nickel doped Barium titanate (BTO) nanostructures are presented using Density functional theory (DFT). The plane-wave-based density functional theory (DFT) calculations are performed using the Quantumwise ATK ver 11.8.2 with local-density approximation (LDA) and generalized gradient approximation (GGA) for both undoped and nickel doped Barium titanate nanostrucrures. The calculated band gap energies and optical spectra for the nickel doped Barium titanate nanostructures are compared with the undoped samples of the same. It is found that, the band gap energies of undoped barium titanate calculated by LDA and GGA varies from 4.6 eV to 5 eV. However, the band gap calculated for doped Barium titanate is found to be 0 eV for both LDA and GGA approximations. It is therefore, observed that the doping of Nickel results in a decrease in band gap energy of materials.