Physical properties of cubic BaGeO₃ perovskite at various pressure using first-principle calculations for energy...

The electronic, optical and thermoelectric analyses of BaGeO₃ perovskite have been done by using density functional theory (DFT) based Trans and Blaha modified Becke and Johnson (TB-mBJ) approach. The applied pressure (up to 30 GPa) has been found tailoring the band gap from indirect to direct bandgap (at 20 GPa), within the visible region, revealing renewable energy applications of the studied perovskite. The applied pressure improves mechanical stability by increasing ductility. Furthermore, optical properties are illustrated by computing dielectric constants, refraction, absorption, optical conductivity and optical loss factor for suggesting optoelectronic applications. The maximum peaks shifting to higher energy, due to increasing pressure indicate a blue shift. Finally, the calculated thermal and electrical conductivities, See-beck coefficient, power factor, Hall coefficient, specific heat capacity, susceptibility and electron densities are also elaborated for thermoelectric applications by using BoltzTraP code.