Abstract
This study is carried out using density functional theory within Gpaw code development. We considered a tetragonal structures of barium hafnate & have noticed a possession of spontaneous polarization. A GLLBSC approach for exchange-correlation treatment describes the bandgaps of the system more accurately. The Born effective charge calculation indicates that Hafnium and oxygen atoms are the main involved ones in a displacements from the centrosymmetric positions and hence resulting to the spontaneous polarization. To analyze the optical properties, two theories of dielectric function ε(ω) calculation are applied. It shows that the theories predict the nature of ε(ω) over a ranges of photon energies, and also indicate the exciton binding energy. Analysis of the results shows that the system has a potential of being suitable for a photovoltaic & thermophotovoltaic applications.
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