Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge
Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium print-electronic
Typ dokumentu časopisecké články
Grantová podpora
LD15097
Ministerstvo Školství, Mládeǽe a Tělovýchovy (MŠMT) LD-COST CZ
17-14840˜S
Grantová Agentura České Republiky
CZ.02.1.01/0.0/0.0/15_003/0000358
Computational and Experimental Design of Advanced Materials with New Functionalities (CEDAMNF)
PubMed
29488932
DOI
10.1107/s1600577518000048
PII: S1600577518000048
Knihovny.cz E-zdroje
- Klíčová slova
- X-ray absorption spectroscopy, core hole lifetime, multiple-scattering formalism,
- Publikační typ
- časopisecké články MeSH
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 Fe K- and L2,3-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 broadening via the imaginary energy component. Special care should be taken for dichroic spectra at edges which comprise several exchange-split core levels, such as the L3-edge of 3d transition metals.
Institute of Physics Czech Academy of Sciences Cukrovarnická 10 CZ 162 53 Prague Czech Republic
Institute of Physics Czech Academy of Sciences Na Slovance 2 CZ 182 21 Prague Czech Republic
University of West Bohemia Univerzitní 8 CZ 306 14 Pilsen Czech Republic
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