First-Principles Studies on the Physical Properties of the Half Heusler RbNbCd and RbNbZn Compounds: A Promising Material for Thermoelectric Applications

This work focuses on study of the structural, electronic, thermodynamic and thermoelectric properties RbNbCd RbNbZn Half Heusler (HH), utilizing a full-potential linearized augmented plane wave (FP-LAPW) approach Boltzmann transport equation using constant relaxation time approximation within context density functional theory (DFT) as embedded in WIEN2k code. The structural analysis employed generalized gradient (GGA) considered Birch Murnaghan state (EOS), which results stable phase for RbNbZn. positive phonon spectra indicate dynamical stability studied compounds under investigation that have no bandgap are metallic, evidenced by their electronic properties. Their mechanical thermal well anisotropic ductile character confirmed various elastic parameters. lattice conductivity has been calculated. thorough demonstrates applicability applications.