In-depth study of the structural, magnetic, electronic and optical properties according to the first principles of the Ag2NdIn

A new rare-earth-based full-Heusler compound, Ag₂NdIn, has been investigated employing the full-potential linearized augmented plane wave (FP-LAPW) approach. The structural properties were examined within the framework of the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization for the exchange–correlation functional. The results show that the compound is structurally stable in the AlCu₂Mn phase (ferromagnetic configuration), with an optimized lattice parameter of a = 7.187 Å. The electronic and magnetic properties were explored utilizing GGA, GGA + U and modified Becke–Johnson (mBJ) potentials, with explicit inclusion of spin–orbit coupling (SOC). The compound exhibits a total magnetic moment of 3.624 μ_B, highlighting strong ferromagnetic behavior. Finally, the optical properties were analyzed, including several energy-dependent parameters such as the energy loss function, refractive index, and other related quantities.