Electronic structure, magnetic ordering and X-ray magnetic circular dichroism in La${}_{1-x}$Pr${}_x$Co${}_2$P${}_2$ phosphides

Abstract

The electronic structure and magnetic ordering in La${}_{1-x}$Pr${}_x$Co${}_2$P${}_2$ ($x=$0, 0.25, and 1) phosphides have been studied theoretically using the fully relativistic spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure method. The X-ray absorption and X-ray magnetic circular dichroism spectra at the Co$L_{2,3}$ and Pr$M_{4,5}$ 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 $E_2$ and magnetic dipole $M_1$ transitions have been investigated. Good agreement with experimental measurements has been found.

11 pages, 8 figures

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