Predictive analysis of a new FeVTe alloy from first principles: An excellent choice for thermoelectric applications

Abstract

To predict the thermoelectric (TE), magnetic, and electrical properties of the novel half-Heusler FeVTe as well as its dynamical, mechanical, and structural stability, this investigation makes use of the WIEN2K code and the FP-LAPW technique, which relies on density functional theory (DFT). The exchange-correlation potential in this analysis is handled using the GGA-PBE approximation. According to our predicted results, we can draw the conclusion that this compound exhibits stability in the ferromagnetic (FM) type I phase and reveals a total magnetic moment of unity. From the computed band structure, FeVTe unveils half-metallic (HM) behaviour, showing metallic features in the spin-up direction and a semiconductor character in the downspin direction with an indirect bandgap of 1.27 eV. The alloy complies with the Slater-Pauling law based on the predicted spin-polarized magnetic moments (MMs). Also, the results obtained for the elastic constants suggest that this material is ductile, anisotropic, and mechanically stable. Moreover, this compound demonstrates a remarkable figure of merit at room temperature and elevated temperatures, suggesting its potential as promising material for thermoelectric applications.