First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

Abstract

The half-Heusler alloys have not only been recognized for spintronic and memory devices but also for thermoelectric applications. In this research work, the detailed study for thermoelectric parameters of RuCrX (X = Si, Ge, Sn) half-Heusler alloys has been carried out by using the pseudopotential approach alongside the Boltzmann transport theory. The RuCrX (X= Si, Ge, Sn) was reported stable in C1 b -type structure by means of energy-volume optimization, elastic stability criteria, positive phonon frequencies in phonon dispersion curves, and formation energies. The all important thermoelectric properties of these alloys have not yet been explored. The thermoelectric properties such as Seebeck coefficient, electronic part of thermal conductivity, electrical conductivity, and power factor have been discussed within a specific temperature range (300–1200 K). The calculated value of the power factor was found to be 5.11 × 1011 W/(m K2 s) for RuCrSi, 3.42 × 1011 W/(m K2 s) for RuCrGe, and 1.85 × 1011 W/(m K2 s) for RuCrSn at 1200 K.

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

“…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.…”