Unveiling the Multifaceted Nature of <i>Sr</i>₂<i>FeMoO</i>₆ Double Perovskites: Insights into Electronic and Optical Properties

Abstract

In this study, an investigation of the intricate electronic and optical properties of the double perovskite compound Sr 2 FeMoO 6 is conducted. In order to gain insight into its electronic structure, calculations are performed using the density functional theory (DFT) approach integrated into the Quantum Espresso software package. The results of these calculations reveal that the compound exhibits distinct behaviour as a direct bandgap semiconductor for both spin directions. An in-depth analysis of the dielectric function provides crucial insights into the optical absorption characteristics. At zero energy, the anticipated static dielectric constant for Sr 2 FeMoO 6 is 6:16. The imaginary component, representing the energy absorbed by the compound as it is passed through by light, has a calculated maximum value of ε 2 (ω) at 1:81 eV . These findings enhance our comprehension of Sr 2 FeMoO 6 and facilitate the exploration of novel applications in advanced optoelectronic and thermoelectric devices. This research significantly contributes to the broader field of materials science and solid-state physics, providing valuable insights for future research endeavours.