Half-metallic and thermodynamic properties of Fe-based quaternary Heusler alloys: an ab initio study

In this article, we have conducted a comprehensive study on the structural, mechanical, electronic, magnetic and thermodynamic properties of the Heusler alloys FeZrTiZ (Z=Al,Ga,Ge). Our investigation utilize the GGA exchange correlational approximation functional. The results of our analysis indicate that among the Y1-, Y2- and Y3-type structures, the Y1-type structure exhibits stability and demonstrates ferromagnetic behavior. Furthermore, mechanical property analysis reveals that all alloys possess ductile characteristics. The analysis of the density of states of the Heusler alloys FeZrTiZ (Z=Al,Ga,Ge) demonstrates the presence of half-metallic nature in all of the alloys. Additionally, the investigated Heusler alloys exhibit integer spin magnetic moments. To study thermodynamic properties, we use quasi-harmonic approximation, which allows to analyze specific heat capacity, thermal expansion, Debye temperature, vibrational free energy, internal energy and entropy of the Heusler alloys FeZrTiZ (Z=Al,Ga,Ge). Overall, our findings provide a clear understanding of the structural, mechanical, electronic, magnetic and thermodynamic characteristics of Heusler alloys FeZrTiZ (Z=Al,Ga,Ge), shedding light on their potential applications in spintronics.