Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an ab initio insight.

Abstract

We conducted a comprehensive analysis of the fundamental properties of CoHfSi and CoHfGe half-Heusler alloys using density functional theory simulations implemented in Wien2k. To begin, structural optimization revealed that both alloys effectively adopt a cubic C1b structure, with Y1 as the dominant ferromagnetic phase. Electronic properties were computed using various approximation schemes, including the Generalized Gradient Approximation and the modified Becke-Johnson potential. The examination of electronic band structures and their accompanying density of states using the modified Becke-Johnson functional approach unveiled their half-metallic nature. In this context, the spin-up channel exhibited semiconductor behaviour, while the spin-down channel displayed metallic characteristics. Additionally, the spin-splitting observed in their resulting band structures contributed to a net magnetism within their lattice structure, making them promising candidates for spintronic applications. We also scrutinized Seebeck coefficients, electrical conductivity, thermal conductivity, and power factor to gain a better understanding of their thermoelectric properties.