A First-Principles Insight to Explore the Optoelectronic, Thermodynamic, and Transport Properties of Ferromagnetic Double Perovskites Li2CuOsX6 (X = Cl, Br) for Energy Conversion Applications

초록

A rapidly developing area of technology is the design and development of efficient energy conversion devices. Using the Wien2k, Boltztrap, and Gibbs-2 codes, the electronic, magnetic, optical, thermoelectric, and thermodynamic properties of the Li2CuOsX6 (X = Cl/Br) double perovskite were investigated. The ferromagnetic states were found in lower energy levels compared to the antiferromagnetic states suggesting the compounds to be ferromagnetic at a lattice constant = 9.95 & Aring; for Li2CuOsCl6 and 10.54 & Aring; for Li2CuOsBr6. Bulk moduli were observed as 43.75 GPa for Li2CuOsCl6 and 35.95 GPa for Li2CuOsBr6. Hubbard's correction and spin-orbit coupling along with mBJ potential presented highly precise possible outcomes. The negative $\Delta E$f in the cubic state allows one to overcome stability issues in the ferromagnetic state. Compounds were found to be robust mechanical materials. Band structure (BS) and density of states (DOS) analysis were done to find the conducting nature of compounds in which semiconducting character was particularly found. The compounds were also subjected to optoelectronic and thermoelectric applicability standards. Electron charge density and spin magnetization density were calculated to confirm the localized magnetic moments. The thermodynamic stability was confirmed by examining the essential thermodynamic parameters across a range of temperature and pressure and phonon dispersion spectra.

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