First-principles calculations to investigate the structural, mechanical, electronic, magnetic and thermodynamic characteristics of the full-Heusler alloys Pd2MnSb, Pd2MnIn, and Pd2MnSb1-xInx (x = 0.25, 0.5, 0.75)

Abstract

The structural, elastic, mechanical, electronic, magnetic, and thermodynamic properties of the full-Heusler alloys Pd2MnSb, Pd2MnIn, and their parent quaternary alloys Pd2MnSb1-xInx (x = 0.25, 0.5, 0.75) have been extensively investigated using a first-principles density functional theory approach. The calculations were carried out within the WIEN2k package based on the full-potential linearized augmented plane wave (FP-LAPW) method in the generalized gradient (GGA) approximation. Our findings give a theoretical analysis of the mixed Heusler Pd2MnSb1-xInx (0 < x < 1), for which there is currently no experimental or theoretical data. The estimated lattice constants and magnetic moments of the parent compounds Pd2MnZ (Z = Sb, In) are found to be very close to the available experimental and theoretical data. All concentrations are ferromagnetic and metallic in their equilibrium L21 structure. The elastic constants and their corresponding elastic moduli have also been computed. Furthermore, the thermal properties are determined using the quasi-harmonic Debye model. As a result, Pd2MnSb1-xInx (x = 0, 0.25, 0.50, 0.75, 1) alloys are predicted to be promising candidates in spintronic devices, transport applications, and considered as shape memory materials.