Study of optoelectronic, magnetic, and thermoelectric properties of Sr2XOsO6 (X = Y, Lu, Sc) double perovskites for spintronic and data storage devices

Advancement in electronic device miniaturization coupled with the precise control over their electromagnetic and transport properties, holds great promise for realizing practical quantum computing devices. Double perovskites, known for their stability, non-toxicity, and spin-polarized characteristics, are particularly appealing for spintronics applications. In this communication, we investigate the role of 6d-electrons of Os in regulating the magnetic properties in Sr2XOsO6 (X = Y, Lu, Sc) using theoretical methods with the WIEN2k code. The computed formation energies (−3.04, −2.91, and −2.82 eV) confirm the thermodynamic stability of these compositions. Analysis of the band structures and DOS exhibit ferromagnetic semiconducting character, elucidated through exchange constants and energies. This computation highlights the essential role of basic hybridization processes, crystal field effects, and exchange energy in generating ferromagnetic character driven by electronic spin. The analysis of optical behavior against photon energy (eV) reveals the maximum absorption in the UV region. Furthermore, the calculated values of σ/τ, ke/τ, S, χ, PF, and ZT in the temperature range of 200–800 K highlight the potential of these compounds for thermoelectric applications. This comprehensive analysis underscores the suitability of Sr2XOsO6 (X = Y, Lu, Sc) for advanced electronic and spintronic technologies. © 2024 Elsevier B.V.