Electronic structure and x-ray magnetic circular dichroism in Gd5(Si2Ge2)

Abstract

The electronic structure and x-ray magnetic circular dichroism in Gd5(Ge2Si2) are 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 the LSDA+U approximation. The x-ray absorption spectra as well as the x-ray circular magnetic dichroism at the K edges for Ge and Si sites and L2,3, M2,3, M4,5, N2,3, N4,5, and O2,3 edges for Gd sites are calculated.