Exploring the electronic, magnetic, and elastic properties of binary AB2 (A = Sc, Y, and La; B = Fe, Co, and Ni) intermetallics: First-principles study

Abstract

Due to their significant magnetic and mechanical characteristics, binary intermetallic compounds are extensively studied. Here the structural, electronic, elastic, and magnetic characteristics of the cubic lave phase C15 intermetallic compounds are explored by employing density functional theory (DFT). The GGA + U potential is employed to address the strongly correlated electron complexes appropriately. The projected lattice constants appear to decline in rows and rise with column sequences and are in fine agreement with the experimental and other reported data. Electronic features indicate the metallic character of these intermetallics in which these A and B d-states electrons are primarily accountable for the metallic characteristics. Electrical resistivity curves reveal that ScFe2 is an excellent conductor among these compounds. From the total estimated magnetic moments, d-state electrons were predominantly contributing to the magnetic natureof these combinations. The magnetic susceptibility reveals a ferromagnetic nature in AB2 (A = Sc, Y, La; B = Co and Fe)whereas a paramagnetic nature was confirmed in ScNi2, YNi2, and LaNi2 compounds. The mechanical characteristics demonstrate the compounds to be mechanically stable, ductile, and anisotropic. From these studied physical features, it is believed that thecompounds are suitable candidates forspintronic devices.