A Computational Understanding of Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of Rhodium‐Based Full‐Heusler Alloys Rh2MnX (X = Sc, Ti, Zr)

Abstract

The present investigation has been carried to know the magnetic talent, mechanical strength, thermoelectric transport properties, and thermal results on Rh2MnX (X = Sc, Ti, Zr) full‐Heusler alloys. The structural investigation presents these alloys to be stable in 225 (Fm‐3m) cubic space group. Electronic results characterize these alloys as metallic in both spin channels. From elastic data results, these compounds are found to be mechanically stable in cubic space group. The mechanical study shows ductile nature for Rh2MnSc while it is brittle for Rh2MnTi and Rh2MnZr. The large value of bulk modulus for these compounds presents their stiffer resistance. The temperature‐dependent thermoelectric transport properties for these materials are calculated. The increasing nature of Ke/τ for all the three compounds presents their conducting nature. Increasing value of power factor with temperature advocates the use of these materials for high‐temperature thermoelectric devices. All the three materials present a large value of total magnetic moment greater than 4 μB and hence can contribute to advanced magnetic materials. The thermodynamic investigation is carried out using Gibbs2 program.