Theoretical investigation on the structure and electronic properties of barium titanate

The structure and electronic properties of the cubic barium titanate (BaTiO3) have been calculated using the different density functional theories (DFT) and various pseudopotential methods. This paper investigated the performance of the different DFT and various pseudopotential methods in calculating the crystal structure and properties of BaTiO3. The calculation results show that GGA/PW91 and ultrasoft pseudopotential methods are good for predicting the electronic structure and properties of BaTiO3. The results also indicate that BaTiO3 is indirect semiconductor, ionic bond forms between Ba atom and TiO3 group and covalent bond forms between Ti and O atoms in the unit cell. The calculated electronic structure, energy band structure and density of states (DOS) of BaTiO3 are in good agreement with the theoretical and experimental results.

► We study the molecular structures and electronic properties of BaTiO3.
► We examine the performance of the different density functional theories (DFT).
► We also examine the performance of the various plane-wave pseudopotential methods.
► GGA/PW91 is good DFT method for predicting the structure and properties of BaTiO3.