Ab initio study of electronic and magnetic properties of the Fe3Zn intermetallic

First-principles calculations have been carried out to study the electronic structure and magnetic properties of the Fe₃Zn compound with the full-potential linearized augmented-plane wave (FLAPW) method. The results indicate a lower magnetostriction for Fe₃Zn as compared to Galfenol (Fe-Ga), as a result of a weaker spin-orbit coupling, which is due to a smaller magnetic moment induced on the Zn atom. With the Zn addition to Fe the bulk modulus and the cohesive energy (per atom) decrease, whereas the electronic specific heat coefficient γ has a substantial increase.