Electronic structure, elastic and magnetic properties of the binary intermetallics RFe2 (R = Eu, Gd and Tb)

Laves-phase (C15) binary intermetallics RFe2 (R = Eu, Gd and Tb) are studied using various potentials in the domain of density functional theory (DFT). These intermetallics are highly correlated electron systems, and the hybrid functional is found to be an effective tool for properly studying these systems. The calculated structural parameters are in close agreement with the experimental values. A decrease in the lattice constants is observed sequentially in the order Eu -> Gd -> Tb due to the lanthanide shielding effect. The electronic band profiles demonstrate that all these compounds are metallic. The electrical resistivity values confirm the DFT band profiles and reveal that these intermetallics are good conductors. The calculated elastic properties reveal the incompressible and ductile nature of the compounds. The optimized energies in different magnetic phases by DFT and magnetic susceptibility by post-DFT calculations demonstrate the ferromagnetic nature of these intermetallics. Based on these physical properties, the compounds can be considered as candidates for spintronic devices.