A unified DFT exploration on transport and thermodynamic properties of L21 structure of Rh2XZn (X = Mn, Fe) ferromagnets

Rh2XZn (X = Mn, Zn), full-Heusler compounds have been investigated with respect to their transport and thermodynamic properties using the first-principles approach. The full potential linearized augmented plane wave method with different exchange potentials is used to find the structural stability within considered L21 and XA structures. Moreover, Rh2XZn (X = Fe, Zn) are found to be ferromagnetic with magnetic moments of ∼3 and ∼4µB, which are compatible with the Pauling-Slater rule. To further seek the application of the material in the transport phenomena, figure of merit has been estimated by using Boltzmann theory. Our calculations lead to a 0.15 value of figure of merit at 1200 K for Rh2FeZn. Furthermore, the thermodynamic stability has been examined by considering various parameters within 0 to 1200 K temperature range. One of the novelties lies within the high value of Debye temperature that surmised the materials to be used as hard materials.