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Photovoltaics, as a method of energy production, and spintronics, which focuses on the development of low-energy consumption devices with high data storage capacity, seek innovative materials to address increasing energy demands. Double perovskites have attracted significant research interest as promising materials for applications in these fields. In this study, we investigated six novel halide double perovskite compounds, Li 2 RbMX 6 (M = Fe, V, Sc; X = Br, F), which, to the best of our knowledge have not been previously studied. Density functional theory (DFT) calculations were carried out by applying the full-potential linearized augmented plane wave (FP-LAPW) method within the Wien2k code to investigate the structural, electronic, magnetic, and optical properties of these materials. By switching from one structure to another, these materials exhibit a range of behaviors, including metallic, semiconducting, insulating, half-metallic, ferromagnetic and antiferromagnetic characteristics, along with varied optical properties. Calculations of the Curie temperature showed that all our ferromagnetic compounds exhibit a Curie temperature exceeding room temperature (393.71 K for the Li 2 RbVBr 6 compound and 385.04 K for the Li 2 RbVF 6 compound), indicating that they retain their magnetic properties at elevated temperatures, making them suitable for practical spintronics applications under real-world conditions. The semiconducting nature and high absorption in the visible range (α max = 34.10 4 /cm) of Li 2 RbFeBr 6 make it a promising material for photovoltaic solar cell applications. This diversity in properties makes our compounds strong candidates for various applications, such as spintronics, which necessitates the development of half-metallic materials exhibiting an elevated Curie temperature, and photovoltaics, which utilizes materials with a high absorption factor and low reflection.
Aissaoui et al. (Mon,) studied this question.