Abstract
We report on a comprehensive theoretical investigation of the physical properties of the cubic MgCu2-type binary Laves phases TbCo2 and TbFe2 compounds. The density functional full-potential linearized augmented planewave (FP-LAPW) method was used. We adopted the generalized gradient approximation (GGA) to estimate the exchange correlation potential and the GGA+U (i.e. Hubbard correction) calculations in accurately characterizing the correlation effects. The lattice parameter a0, bulk modulus B and magnetic moment M at the equilibrium state were found to well corroborate the experimental data. We have calculated the magnetic moments of Co and Fe in the TbCo2 and TbFe2, respectively, by using GGA and GGA+U methods, where the magnetic moments value of Fe was found to be higher than that of Co. The GGA+U gave higher value than that obtained by GGA. To obtain further insight into the type of states associated with each orbital, the projected density of states of the Co-3d and Fe-3d orbitals were calculated using GGA and GGA+U, respectively. This work highlights the role of the correlated electrons processing for an accurate description of these binary Laves phases compounds.
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