Ab-initio calculations of the structural, mechanical, electronic, magnetic and thermoelectric properties of Zr2RhX (X= Ga, In) Heusler alloys

Abstract

We investigate the ground state properties namely structural, mechanical, electronic and magnetic properties and thermoelectric behavior of the inverse Heusler alloys Zr2RhGa and Zr2RhIn. Ab-initio calculations are carried out through the WIEN2k package. Both Zr2RhGa and Zr2RhIn are found to show a ferromagnetic half-metallic behavior with a total magnetic moment 2μB, which agrees with the generalized Slater-Pauling rule. The formation energy for both Zr2RhGa and Zr2RhIn Heusler alloys are calculated and found to be equal to −0.129929 Ry and −0.110681 Ry, respectively, which means in principle they could be synthesized in laboratories. We further investigate the stabilities of the two alloys by calculating the mechanical and elastic properties which showed that both alloys are mechanically stable. Using the mean _eld approximation we were able to estimate the Curie temperature which turned out to be 536.28 K for Zr2RhGa and 972 K for Zr2RhIn. Thermoelectric behavior is studied using the BoltzTrap code, both systems show good thermoelectric properties for the spin down channel, however utilizing the two-current model the properties are not good enough for conventional thermoelectric materials.