The half-metallic ferromagnetic and thermoelectric responses of the potential thermo-spintronic compounds CrTiRhZ (Z: Al or Si) QHA

We employed the full-potential linearized augmented plane wave (FP-LAPW) approach to estimate the stability, magneto-electronic, and thermoelectric properties of CrTiRhZ (Z: Al, Si) quaternary Heusler alloys (QHAs) using different exchange–correlation approximations, namely Generalized Gradient Approximation (GGA) and Modified Becke-Johnson (GGA-mBJ), to improve the results. Structural and phonon dispersion calculations both confirm that the mentioned QHAs stabilize in a cubic structure within the type-I phase. Elastic data indicate that QHAs are mechanically stable and inherently ductile. We also described the half-metallic ferromagnetic character of the proposed QHAs, confirming it through their integer total magnetic moment and electronic structures. The thermoelectric properties of QHAs were calculated and discussed based on various parameters, including the Seebeck coefficients, power factor, and figure of merit. Finally, the results suggest the potential utility of these QHAs in thermo-spintronic applications.