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$$${\mu }_B$ 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.

对新功能材料的新兴需求最近一直致力于预测替代绿色和低成本能源行业。为此，热电和自旋电子应用仍然具有挑战性。在这项研究中，我们首次提出了 IrFeSi 半赫斯勒化合物的密度泛函计算。该计算对声子光谱和弹性常数以及吉布斯能量的计算中的稳定性进行了深入分析。电学和磁学性质表明，所研究的化合物是一种半金属铁磁材料。我们证明 IrFeSi 的整数磁矩为 3$$${\mu }_{乙}$符合斯莱特-鲍林 (SP) 规则。通过玻尔兹曼理论，我们发现所研究的化合物在室温下表现出有趣的热电性能。