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

[Display omitted] • L2 1 structure is stable structure for Rh 2 XZn (X = Mn, Fe). • Rh 2 XZn (X = Mn, Fe) are ferromagnetic in nature with 3.12 & 4.6 µ B , magnetic moments. • Low values of thermal conductivity which is accountable for figure of merit. • Predicted ZT for energy based applications. • High values of Debye temperature for the considered materials. Rh 2 XZn (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 L2 1 and XA structures. Moreover, Rh 2 XZn (X = Fe, Zn) are found to be ferromagnetic with magnetic moments of ∼3 and ∼4µ B , 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 Rh 2 FeZn. 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. [ABSTRACT FROM AUTHOR]