Abstract The theoretical effects of Ni on structural and electronic properties of BaTiO3 ceramic have been studied using full potential-linearized augmented plane wave (FP-LAPW) method in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The result of electronic structure shows a direct band gap of 2eV at the Γ point in the Brillouin zone. The results of calculation show that the chemical character of the lower valence band is mainly O-2s in nature while the upper valence band is predominantly O-2p in nature with a small admixture of Ti and Ni. The bottom of the conduction band is mainly composed of Ti-3d states with some mixture of Ba-5s state. We find also a notable contribution of O-2p states in the lower part of the conduction band. This points out to the hybridization effect between Ti-3d and O-2p orbital while the basic contribution Ni in conduction band up is eg. It appears also that the Ba–O bond is typically ionic while the Ti–O bond has a strong covalent character.

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