A first principle investigations for electronic, optical and mechanical response of novel Ba2AgIO6 perovskite

The double perovskite compound, Ba2AgIO6 has been studied through density functional theory to explore its mechanical, electronic, and optical properties. To examine the mechanical stability of the compound, elastic constants, Young's modulus, bulk modulus and shear modulus have been computed. The computed electronic properties show the direct band gap semiconducting nature of the studied perovskite compound. The optical properties of Ba2AgIO6 are interpreted with the help of energy dependent dielectric tensor, absorption, reflection, refraction, and energy loss spectra. From the present study it is found that Ba2AgIO6 is suitable for the various photovoltaic and optoelectronic applications.

Automated summary

The mechanical, electronic, and optical properties of the double perovskite compound Ba2AgIO6 have been studied using density functional theory. The compound's mechanical stability was examined by computing elastic constants, Young's modulus, bulk modulus, and shear modulus. The calculated electronic properties showed that Ba2AgIO6 is a direct band gap semiconductor. The optical properties were analyzed using energy dependent dielectric tensor, absorption, reflection, refraction, and energy loss spectra. The study concluded that Ba2AgIO6 is suitable for various photovoltaic and optoelectronic applications.