Optical and Magnetic Properties of Oxygen-Deficient Ba2MMoO6−μ (M=Mn, Fe and μ=0, 0.5, 1.0) in a Monoclinic Phase: A First-Principles Study

Abstract

Double perovskites are usually strongly correlated electronic systems that offer many multifunctional properties and are most commonly formed in the monoclinic crystal phase. In this study, we used a first-principles DFT approach in studying the optical and magnetic aspects of Ba2MMoO6 ([Formula: see text], Fe) double perovskite structures in a new monoclinic phase in both their pure and oxygen-deficient form and compared it to their natural cubic phase. The structural parameters of our structures were consistent with the available experimental data of the similar Ca2MMoO6 compounds. The optical analysis suggests a high dielectric function for both compounds in their pure and defected state. The addition of defects increases the absorption of photons near the visible spectra. We also found the structures to be half-metallic, with a reduction of magnetic strength and half-metallic gaps when oxygen defects are added to the structure. These features suggest a possible application in the optoelectronics and spintronics industry, even when the crystal structures have oxygen vacancies.