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

摘要

X-ray absorption and its dependence on the polarization of light is apowerful tool to investigate the orbital and spin moments of magnetic materialsand their orientation relative to crystalline axes. Here, we present a programfor the calculation of dichroic spectra from first principles. We haveimplemented the calculation of x-ray absorption spectra for left and rightcircularly polarized light into the Wien2k code. In this package, spin-densityfunctional theory is applied in an all-electron scheme that allows to describeboth core and valence electrons on the same footing. The matrix elements, whichdefine the dependence of the photo absorption cross section on the polarizationof light and on the sample magnetization, are computed within the dipoleapproximation. Results are presented for the L2,3 and M4,5 egdes of CeFe2 andcompared to experiments.