Abstract
The optical, band structure (BS) and thermoelectric (TE) characteristics of of cubic BaZrO3 perovskite are examined under a pressure range of 0-21 GPa, through Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol-GGA) scheme in the framework of density functional theory (DFT). The calculated BS and density of states (DOS) revealed the semiconducting behavior of BaZrO3at all applied pressures. However, the nature of the Eg is changed from indirect to direct as the pressure elevated from 0 to 21 GPa. Furthermore, the optical characteristics like reflectivity R(omega), absorption coefficient alpha(omega), dielectric constant e(omega), refractive index n(omega), extinction coefficient k(omega) and optical conductivity sigma(omega) are also studied under various pressures. Finally, the TE featurse in terms of electric conductivity (sigma), thermal conductivity (K), Seebeck coefficient (S) and power factor (PF) are calculated using the BoltzTraP code. The results of optical and TE properties revealed the possible use of BaZrO3 material for TE and optical applications.