Comparative study of optical and magneto-optical properties of GdFe2 and GdCo2

We report calculations of the optical and magneto-optical properties of GdFe2 and GdCo2 using the full-potential linear-augmented-lane-wave method. Calculations with the Coulomb corrected local spin density approximation (LSDA+U) give a better representation of the band structure, density of states and magnetic moments compared to LSDA alone. However, both LSDA and LSDA + U approximations give fairly good agreement with experiment for the diagonal optical conductivity. The calculated results for GdCo2 are in better agreement with the ' oxide corrected ' data. Our results suggest that the data for GdFe2 are most likely influenced by surface oxidation, due to the high reactivity of these compounds. For the much smaller off-diagonal components and Kerr rotation, LSDA results are better than the LSDA + U results, particularly in the energy range 0-3 eV. We show that the unphysical negative ellipticity values are taken care of by the use of stronger relaxation, which also improves the qualitative agreement with experimental data. Overall we have obtained a fair agreement with the experimental data for both optical and magneto-optical properties. We feel that measurements over a larger energy range are required for facilitating an exhaustive and decisive comparison and also to strengthen the bond between theory and experiments.