Abstract

The electronic properties of barium hafnate were studied using the density functional theory. It is found that barium hafnate is an indirect band gap insulator. The phonon frequencies and dielectric constants have been calculated, using density functional perturbation theory. Based on the calculated physical values and by following the Lempicki and Wojtowicz formulation we evaluated the saturation value of the light output for barium hafnate, which is in good agreement with the experimental value.