Investigation of the Structural, Mechanical, Thermal, and Magneto‐Electronic Properties of Promising Ferrite Spinel Oxides XFe2O4 (X = Ge and Sm): A First‐Principle Approach

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ABSTRACTThis study employs first‐principles computations to analyze ferrite spinels GeFe2O4 and SmFe2O4 using density functional theory (DFT). Structural stability calculations reveal that GeFe2O4 favors an antiferromagnetic phase, while SmFe2O4 stabilizes in a ferrimagnetic phase. Both compounds are elastically stable and ductile, and exhibit lattice constants consistent with experimental values, validating the reliability of the calculations. A significant drop in Debye temperature (from 495 to 233 K) occurs when Ge is replaced by Sm, while high melting temperatures indicate thermal stability over broad temperature ranges. The spin‐polarized electronic band structure confirms the metallic nature of both materials. Furthermore, the Curie temperature and magnetic moment of SmFe2O4, calculated using Generalized Gradient Approximation (GGA + U) and the Heyd–Scuseria–Ernzerhof (HSE) methods, underline its potential for spintronic applications.