DFT Study on the Electronic Structure and the Magnetic Properties of SmFe2 and HoCo2Binary Cubic C15-Laves Phases

Abstract

In this study, we report the electronic structure properties of SmFe2 and HoCo2 binary Laves phase compounds using the density functional theory (DFT) method. We treated the exchange correlation potential with generalized gradient approximation (GGA); in addition, GGA+U (U: Hubbard correction) calculations were applied to describe the correlation effects. At the equilibrium state, the lattice parameter [Formula: see text] is found in favorable agreement with the available data. We also treated the magnetic properties of SmFe2 and HoCo2, respectively; it is shown that the magnetic moment values of Sm and Ho atoms are larger than those of Fe and Ho elements. We note that the GGA with Hubbard correction (U) provides the best description of our systems. We also illustrated the band structures and total and partial densities of states (DOS) of the rare earth-4f (Sm and Ho) and transition metals-3d (Fe and Co) orbitals. For both approximations used, the SmFe2 and HoCo2 binary compounds have a metallic character at the Fermi level. This investigation shows the importance of the treatment of correlated electrons for a clear and accurate description of these binary compounds of the Laves phases family.