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

TL;DR

This study investigates the electronic structure and magnetic properties of La$_{1-x}$Pr$_x$Co$_2$P$_2$ phosphides using relativistic band-structure calculations and analyzes their X-ray spectra, revealing good agreement with experiments.

Contribution

It provides a comprehensive theoretical analysis of the electronic and magnetic properties of La$_{1-x}$Pr$_x$Co$_2$P$_2$ phosphides, including X-ray spectra, considering core-hole and transition effects.

Findings

Good agreement with experimental spectra

Insights into core-hole and transition effects

Detailed understanding of magnetic ordering

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.