1. Mechanical and dynamical stability, electronic, magnetic, and thermoelectric properties of RbBaX (X=Si and Ge) half-Heusler compounds.
- Author
-
Boudjeltia, Mohammed Amine, Terkhi, Mohamed Cherif, Aziz, Zoubir, Bennani, Mohammed Abderrahim, and Bouadjemi, Bouabdellah
- Subjects
- *
THERMOELECTRIC materials , *HEUSLER alloys , *SILICON alloys , *DENSITY functional theory , *P-type semiconductors , *ELECTRONIC spectra , *SPIN polarization - Abstract
This research paper explores the structural, electronic, magnetic, elastic, dynamic, and thermoelectric properties of sp-based half-Heusler (HH) RbBaX (X = Si 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 (X = Si 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 μ 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 (X = Si 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 K approaches unity, highlighting their remarkable thermoelectric efficiency. [ABSTRACT FROM AUTHOR]
- Published
- 2024
- Full Text
- View/download PDF