Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge

Abstract

X-ray absorption spectra calculated within an effective one-electron approach have to be broadened to account for the finite lifetime of the core hole. For methods based on Green's function this can be achieved either by adding a small imaginary part to the energy or by convoluting the spectra on the real axis with a Lorentzian. By analyzing the FeK- andL2,3-edge spectra it is demonstrated that these procedures lead to identical results only for energies higher than a few core-level widths above the absorption edge. For energies close to the edge, spurious spectral features may appear if too much weight is put on broadeningviathe imaginary energy component. Special care should be taken for dichroic spectra at edges which comprise several exchange-split core levels, such as theL3-edge of 3dtransition metals.