Hybrid DFT study of structural, electronic, magnetic and elastic properties of laves phase binary intermetallics RFe2 (R = La, Ce, Pr and Nd)

Abstract

Hybrid density functional theory was used to investigate the structural, electronic, magnetic and elastic properties of the Laves phase binary intermetallics RFe2 (R = La, Ce, Pr and Nd) in C15 crystal structure. The calculated lattice constants of these materials are found in good agreement with the experiments. The band structures and density of states distribution confirm the metallic nature of all these intermetallics. The optimized energies in different magnetic phases and magnetic susceptibilities by post-DFT treatments confirm that all the understudy compounds are ferromagnetic in nature. Elastic parameters were calculated from the cubic elastic coefficients C11, C12 and C44. The elastic properties reveal that these intermetallics are incompressible, ductile, elastically anisotropic and mechanically stable. Based on the metallic nature and ferromagnetic properties, it is expected that these intermetallics are suitable materials for spintronic technology.