Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43951092" target="_blank" >RIV/49777513:23640/18:43951092 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/18:00498330
Result on the web
<a href="http://dx.doi.org/10.1107/S1600577518000048" target="_blank" >http://dx.doi.org/10.1107/S1600577518000048</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1107/S1600577518000048" target="_blank" >10.1107/S1600577518000048</a>
Alternative languages
Result language
angličtina
Original language name
Finite lifetime broadening of calculated X-ray absorption spectra: possible artefacts close to the edge
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
JOURNAL OF SYNCHROTRON RADIATION
ISSN
1600-5775
e-ISSN
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Volume of the periodical
25
Issue of the periodical within the volume
MAR 2018
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
523-528
UT code for WoS article
000426315400027
EID of the result in the Scopus database
2-s2.0-85042730687