Unveiling the Magneto-Electronic, Mechanical, Thermodynamical, and Optical Behavior of Sc2FeZ (Z = Ga, In, Tl) Heusler Alloy: A DFT-Based Computer Simulation

To discover novel magnetic materials, we discuss computer models for estimating the structural, electrical, and magnetic, mechanical, thermodynamical, and optical characteristics of recently developed Sc₂FeZ (Z = Ga, In, Tl) Heusler compounds. Together with providing the equilibrium values, the cohesive energy curve predicts the strong stability of a specific collection of materials in the F- 43 m phase. Compared to the generalized gradient approximation, the modified Becke-Johnson evaluates the exchange–correlation outcomes more effectively. The compounds in the stable F- 43 m phase have lattice values of 6.41 Å for Sc₂FeGa, 6.67 Å for Sc₂FeIn, and 6.71 Å for Sc₂FeTl, respectively. Half-metallic character is computed from spin magnetic moments derived from band structure and density of states. These compound Sc₂FeZ (Z = Ga, In, Tl) have indirect band gaps in majority spin alignment of 0.52, 0.50, and 0.49, respectively, according to the electronic band structure analysis. By applying the quasi-harmonic approximation of various parameters, such as the Debye temperature, Gruneisen parameters, and specific heat, it is possible to successfully study and clarify the thermodynamical stability of these materials against pressure and temperature. Additionally, the materials show remarkable absorption coefficients in the visible and ultraviolet regions of the light spectrum, suggesting that they are suitable for use in the application of optical and photovoltaic technology. The aforementioned computed properties support the usage of the alloys under study in optoelectronic and green energy applications.