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

Abstract The double perovskite compound, Ba 2 AgIO 6 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 Ba 2 AgIO 6 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 Ba 2 AgIO 6 is suitable for the various photovoltaic and optoelectronic applications.