Investigation of the stability, electronic structure, and magnetic properties of Sc2VZ (Z = Ge, Si) Heusler alloys: First-principles calculations

Abstract In this work, the thermodynamical, dynamical, and mechanical stability of the XA-type structure of the Sc2VZ (Z = Ge, Si) were investigated by density functional theory. The calculated electronic properties of these alloys by generalized gradient approximation, revealed the half-metallic characteristic having the bandgap of 0.64 eV and 0.77 eV in the spin-up band of Sc2VGe and Sc2VSi, respectively, whereas the metallic behavior was observed in their spin-down band. The details of the magnetic properties were studied by X-ray absorption spectroscopy and X-ray magnetic circular dichroism which showed the ferrimagnetic coupling between the transition metals in these structures.