ELECTRONIC, MECHANICAL, VIBRATIONAL, OPTICAL AND THERMOELECTRIC PROPERTIES OF RbIO3: A DENSITY FUNCTIONAL THEORY (DFT) APPROACH

Abstract

Spin-polarized density functional theory (SP-DFT) is a theoretical framework that incorporates spin polarization into DFT calculations, allowing for the investigation of magnetic systems and phenomena where spin-dependent effects play a crucial role. The aim of employing spin-polarized density functional theory (SP-DFT) is to accurately describe and predict the magnetic and electronic structures of systems with the goal of gaining insights into their spin-dependent behavior and properties. This study used the Quantum Espresso package to investigate the structural, electronic, mechanical, lattice dynamic, and optical properties of cubic perovskite RbIO₃. Spin-polarized density functional theory (SP-DFT) based ab-initio calculations were conducted to investigate the structural, mechanical, electronic, lattice dynamic, and optical properties of cubic perovskite RbIO₃. The analysis of the lattice parameter-energy relationship indicated that the compound is neither ferromagnetic nor non-magnetic. Mechanical stability criteria for cubic structures confirmed that the material is stable and ductile. Electronic band structure calculations showed semiconducting behaviour. This band gap transformation suggests potential applications in optoelectronic, photovoltaic, and photochemical devices. However, phonon dispersion curves indicated dynamic instability due to the presence of negative frequencies. Key optical properties, including refractive index n(ω), absorption coefficient α(ω), reflectivity R(ω), electron energy-loss spectrum L(ω), extinction coefficient k(ω), and optical conductivity, were examined. The results indicate that cubic RbIO₃ exhibits optical activity in the visible to ultraviolet regions. The bulk modulus of the material is very hard