Electronic structure and x-ray magnetic circular dichroism in uranium compounds. I.UFe2

The electronic structure, magneto-optical and x-ray magnetic circular dichroism (XMCD) spectra of ${\mathrm{UFe}}_2$ were investigated theoretically from first principles, using the fully relativistic Dirac linear muffin-tin orbital band-structure method. The electronic structure is obtained with the local spin-density approximation (LSDA), as well as with a generalization of the $\mathrm{LSDA}+U$ method which takes into account the nondiagonal occupation matrix (in spin indexes) of localized electrons. The origin of the Kerr rotation and XMCD spectra in the compound is examined.