Magneto-optical properties of transition metal compounds XPt 3 (X = V, Cr, Mn, Fe, Co) and X 3Pt (X = Fe, Co)

Abstract

We have studied theoretically the electronic structure and magneto-optical Kerr effect (MOKE) of XPt 3 (X = V, Cr, Mn, Fe, Co) and X 3Pt (X = Fe, Co) compounds from first principles using the full potential linearized augmented plane wave (FPLAPW) method within the local spin density approximation. The calculated magneto-optical spectra show the features of the experimental spectra which can be attributed to electronic transitions. For the Pt based compounds of 3d transition metals, we find the largest Kerr angle of −1.17° for MnPt 3 in the polar geometry which is in good agreement with the experimental data. Our calculations show an increase in Kerr rotation for XPt 3 series which can be correlated to an increase in the unpaired valence d-electrons of 3d transition metal (X) up to MnPt 3 and then a decrease for FePt 3 and CoPt 3. The Kerr spectrum is analyzed to ascertain the origin of the various peaks in terms of optical transitions. In addition, the effect of interchanging X and Pt atoms in XPt 3 is also studied in order to have greater insight for the dependence of Kerr spectra on configuration and local environment of these two atoms.