Structural, Elastic, Electronic, Magnetic, and Thermoelectric Properties of the IrFeSi Half-Heusler Compound: A First-Principles Study

Abstract

The emerging need for new functional materials has recently been engaged in a large quest to predict the alternative green and low-cost energy industry. To this end, thermoelectric as well as spintronic applications remain challenging. In this study, we present, for the first time, a density functional calculation on the IrFeSi half-Heusler compound. The calculation gives a deep analysis of the stability within the calculation of phonon spectra and elastic constants as well as Gibbs energy. The electronic and magnetic properties show that the investigated compound is a half-metallic ferromagnetic material. We show that IrFeSi has an integer magnetic moment of 3[Formula: see text][Formula: see text] in good agreement with the Slater–Pauling (SP) rule. By means of the Boltzman theory, we find that the investigated compound exhibits an interesting thermoelectric performance at room temperature.