First-principles calculation of x-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code

TL;DR

This paper introduces a first-principles computational method integrated into the Wien2k code to calculate x-ray dichroic spectra, enabling detailed analysis of magnetic materials' electronic and magnetic properties.

Contribution

The implementation of x-ray dichroic spectra calculations within the full-potential linearized augmented planewave method in the Wien2k code is a novel advancement.

Findings

Calculated spectra for CeFe2 match experimental data

Demonstrated the method's effectiveness for magnetic materials

Enabled analysis of orbital and spin moments

Abstract

X-ray absorption and its dependence on the polarization of light is a powerful tool to investigate the orbital and spin moments of magnetic materials and their orientation relative to crystalline axes. Here, we present a program for the calculation of dichroic spectra from first principles. We have implemented the calculation of x-ray absorption spectra for left and right circularly polarized light into the Wien2k code. In this package, spin-density functional theory is applied in an all-electron scheme that allows to describe both core and valence electrons on the same footing. The matrix elements, which define the dependence of the photo absorption cross section on the polarization of light and on the sample magnetization, are computed within the dipole approximation. Results are presented for the L2,3 and M4,5 egdes of CeFe2 and compared to experiments.