Mechanical and dynamical stability, electronic, magnetic, and thermoelectric properties of RbBaX (X=Si and Ge) half-Heusler compounds

Abstract

This research paper explores the structural, electronic, magnetic, elastic, dynamic, and thermoelectric properties of sp-based half-Heusler (HH) RbBaX ([Formula: see text] and Ge) compounds using density functional theory (DFT) and the full-potential linearized augmented plane wave (FP-LAPW) method within the WIEN2k software package. We evaluate the exchange correlation potential using two different approaches: The generalized gradient approximation (GGA) and the modified Becke–Johnson approach. We observe that RbBaX ([Formula: see text] and Ge) adopts a ferromagnetic configuration based on the analysis of total energy against volume. We establish that these alloys possess a genuine half-metallic character because of the full spin polarization observed at the Fermi level in their electronic spectrum. Both compounds under investigation have a total magnetic moment of 1.00[Formula: see text][Formula: see text]B, in agreement with the Slater–Pauling principle. The Born stability criteria for cubic structures and phonon dispersion patterns confirm the mechanical and dynamic stability of RbBaX ([Formula: see text] and Ge) alloys. The thermoelectric properties reveal a p-type semiconductor nature, characterized by significant positive Seebeck values. The thermoelectric figure of merit (ZT) calculated for both alloys at 300[Formula: see text]K approaches unity, highlighting their remarkable thermoelectric efficiency.