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

Abstract

A DFT-based theoretical technique is used to investigate the physical characteristics of type-II MgPd2Sb 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 MgPd2Sb superconductor. The computed elastic constant reveals that this compound is mechanically stable and ductile. The anisotropy of the MgPd2Sb 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.

First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

“…The elastic factor is a crucial measurement system for understanding the mechanical attributes, stability, internal forces in solids, and stiffness of materials. , Elastic and mechanical attributes are critical considerations in materials engineering concerning the improvement and use of appliances . Consequently, finite strain theory is used to survey the mechanical attributes .…”

“…As temperatures increase, the materials’ thermal conductivity diminishes until it ultimately falls to what is referred to as the lowest thermal conductivity. The minimal conductivity of the superconductive material is calculated by utilizing the following formula K min = k normalB v normalm true( M n ρ N normalA true) − 0.25em 2 / 3 where k B is stated as the Boltzmann constant, M denotes molecular mass, n is the magnitude of atoms per molecule, N A is demarcated as Avogadro’s number, and ρ is the density.…”

“…Its melting point is another crucial thermodynamic variable that is crucial to thermodynamics. The melting temperature, T m , of the cubic-type crystal may be determined using the following equation T normalm = 553 + 5.91 C 11 ± 300 0.25em normalK The predicted melting point for LiGa 2 Ir is shown in Table from 0 to 10 GPa. Because of stronger interatomic bonding, melting temperatures increase with pressure.…”

“…As temperatures increase, the materials' thermal conductivity diminishes until it ultimately falls to what is referred to as the lowest thermal conductivity. The minimal conductivity of the superconductive material is calculated by utilizing the following formula 18 i k j j j j j y…”

“…Several researchers from all over the world have focused on Heusler metals because of their tunable properties, including their high Curie temp, tunable electronics structure, acceptable semiconducting lattice parameter, and varied magnetic property. − Heusler alloy intermetallic compounds are attractive options for thermoelectric materials − and topological insulators. , They can also be used as shape-memory materials, spin-gapless semiconductors, and other forms of thermoelectric materials. − Heusler substances can be broadly categorized into half-Heusler, full-Heusler, and last, quaternary-Heusler. These structures’ stoichiometric configurations are XYZ, XY 2 Z, and XYMZ, in which X, Y, and M are typically transition metals and Z is the leading group component. − XY 2 Z, a full-Heusler configuration, settles in a cubic L2 1 arrangement (MnCu 2 Al-sample) with the spatial group Fm 3̅ m (# 225). ,, In this article, we will investigate the physical characteristics of one such type. LiGa 2 Ir Heusler is a relatively new intermetallic compound that has attracted attention in the scientific community due to its unique combination of physical and superconducting properties .…”