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

• Published in: Indian journal of physics Vol. 98; no. 5; pp. 1645 - 1654
• Main Authors: Rached, D., Boumia, L., Caid, M., Rached, Y., Ait Belkacem, A. A., Rached, H., Merabet, M., Benalia, S.
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.05.2024; Springer Nature B.V
• Subjects: Aluminum; Approximation; Astrophysics and Astroparticles; Ferromagnetism; Figure of merit; Heusler alloys; Magnetic moments; Magnetic properties; Mathematical analysis; Original Paper; Physics; Physics and Astronomy; Plane waves; Power factor; Seebeck effect; Silicon; Thermoelectricity; Magneto-electronic properties; Power factor; QHAs; DFT calculations; Figure of merit
• ISSN: 0973-1458; 0974-9845
• DOI: 10.1007/s12648-023-02936-0

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.