X-ray magnetic circular dichroism in GdN: First-principles calculations

TitleX-ray magnetic circular dichroism in GdN: First-principles calculations
Publication TypeJournal Article
Year of Publication2007
AuthorsAntonov VN, Harmon BN, Yaresko AN, Shpak AP
Journal TitlePhysical Review B
Volume75
Pages184422
Date PublishedMay
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberISI:000246890600060
KeywordsABSORPTION, BAND THEORY, DIMENSIONS, electronic-structure, energy, iron, K-EDGE, MAGNETOOPTICAL PROPERTIES, multilayers, systems
Abstract

GdN is a system with a strongly correlated electronic structure and a low concentration of free charge carriers. The x-ray magnetic circular dichroism (XMCD) spectra of GdN at the Gd L-2,L-3, M-4,M-5 and N K edges 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 method. The origin of the XMCD spectra in the compound is examined. The core-hole effect in the final states has been investigated using a supercell approximation. The final-state interaction improves the agreement between the theory and the experiment at the Gd M-4,M-5 and N K edges, however, it has a minor influence on the shape of the Gd L-2,L-3 XMCD spectra. We found also a strong influence of the surface on the x-ray absorption spectrum at the N K edge.

DOI10.1103/PhysRevB.75.184422
Alternate JournalPhys. Rev. B