Exploring the electronic structure, mechanical stability, thermodynamic and magnetic properties of rare-earth full-Heusler alloys Pd2GdxLa1−xIn (x = 1, 0.75, 0.5, 0.25, and 0): a DFT approach

We have extensively studied the structural, elastic, mechanical, thermodynamic, electronic, and magnetic properties of Pd-based rare-earth full-Heusler alloys Pd2YIn (Y = Gd, La) and their quaternary alloys Pd2GdxLa1−xIn (x = 0.75, 0.5, and 0.25) using the full-potential linearized augmented-plane wave (FP-LAPW) approach in the generalized gradient (GGA) approximation based on the WIEN2k program. Our findings offer a theoretical investigation of the combined Heusler alloys Pd2GdxLa1−xIn, in which most of their properties studied here have not yet been determined. It is demonstrated that the estimated equilibrium lattice constants and spin magnetic moments and the experimental values of the parent alloys agree well. The electronic structure shows that our compounds have a metallic ferromagnetic nature, except for the Pd2LaIn alloy, which is not ferromagnetic. Furthermore, the mechanical results indicate that the studied compounds are mechanically stable, anisotropic, and exhibit ductile behavior. Consequently, it is anticipated that Pd2GdxLa1−x In Heusler alloy will be interesting candidates in spintronic devices and transport applications. Graphical Abstract