First-principles insights into the structural, electronic, magnetic, thermodynamic and elastic properties of Sr2SnMnO6 double perovskite oxide

This study explores the physical properties of Sr₂SnMnO₆ through first-principles calculations based on density functional theory. The structural, electronic, magnetic, thermodynamic, and elastic properties were systematically investigated. The material's stability in the cubic structure was confirmed through tolerance factor and octahedral factor calculations. Phase stability was assessed for both ferromagnetic and non-magnetic states using the GGA-PBEsol approximation, revealing the ferromagnetic state as energetically more favorable. Electronic and magnetic properties were analyzed using GGA-PBEsol and the Tran-Blaha modified Becke-Johnson approaches, revealing a semi-conducting material with an indirect band gap from X to Γ. Magnetic moments were found to be 2.85, 3.006 and 3 μ_B for GGA-PBEsol and TB-mBJ methods, respectively. Thermodynamic properties, including heat capacity, volume, bulk modulus, and Debye temperature, were predicted, with the material reaching the Dulong-Petit limit at 535 K. The elastic moduli calculations indicated that Sr₂SnMnO₆ is brittle, making it a promising candidate for spintronic devices.