Investigations of structural, elastic, electronic, vibrational and thermodynamic properties of RhMnX (X = Sb and Sn)

Abstract

This study employs first principles method to run an investigation on structural, electronic, elastic, vibrational, thermodynamic and magnetic properties of RhMnX (X = Sb and Sn) half-Heusler compounds in C1b phase. The elastic constants (C11, C12 and C44) for RhMnX (X = Sb and Sn) half-Heusler compounds in C1b phase are computed using the energy-strain method. Directional changes of Young and Shear modulus, Poisson’s ratios and compressibility’s of RhMnX (X = Sb and Sn) compounds have been analysed. Evaluations of mechanical stabilities via obtained elastic constants are exhibited stable natures for these compounds. Moreover, the compounds are ductile based on the Pugh’s criteria. Electronic band structures and their partial density of states are presented for both compounds and used to interpret the electronic band profiles of these compounds in the C1b phase. Specifically, phonon dispersion curves of these compounds have been derived for the first time. Full phonon properties of these compounds suggest that both compounds are dynamically stable. Besides, the change in specific heat capacity and entropy of RhMnX (X = Sb and Sn) compounds have been also computed between 0–500 K.