First-principles study of physical, and superconducting properties of newly discovered full-Heusler compound MgPd 2 Sb

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A DFT-based theoretical technique is used to investigate the physical characteristics of type-II MgPd 2 Sb superconductor, which reveals superconductivity below 2.83 K. By using the McMillan equation, the computed electron-phonon coupling constant is 0.60. This suggests that this compound can be classified as a weakly coupled superconductor, which is consistent in accordance with earlier published theoretical as well as experimental results. The calculated lattice parameter, density of state (DOS) and Debye temperature are also consistent with other studies. The calculated electronic band structure indicates that the studied compound is metallic in nature. For the first time we have investigated the detailed optical and mechanical characteristics of MgPd 2 Sb superconductor. The computed elastic constant reveals that this compound is mechanically stable and ductile. The anisotropy of the MgPd 2 Sb superconductor is determined by using the Zener anisotropic algorithm and the ELATE code.The optical properties of this Heusler type superconductor are nearly similar to other members of the same family. We believe that the present findings can assist researchers in finding and analyzing new superconducting candidates among the full-Heusler alloys.