Electronic structure, magnetic ordering and X-ray magnetic circular dichroism in La_1-xPr_xCo₂P₂ phosphides

Abstract

The electronic structure and magnetic ordering in La1-xPrxCo2P2 (x=0, 0.25, and 1) phosphides have been studied theoretically using the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure method. The X-ray absorption and X-ray magnetic circular dichroism spectra at the Co L2,3 and Pr M4,5 edges have been investigated theoretically within the framework of the LSDA+U method. The core-hole effect in the final state as well as the effects of the electric quadrupole E2 and magnetic dipole M1 transitions have been investigated. Good agreement with experimental measurements has been found.

Keywords

• strongly correlated systems
• band structure
• magnetic moments
• X-ray magnetic circular dichroism