Specific many-electron effects in X-ray spectra of simple metals and graphene

In this work the influence of many-electron effects on the shape of characteristic X-ray emission bands of the simple metals Mg and Al is examined by means of ab initio calculations and semi-empirical models. These approaches are also used for the analysis of C K-emission and absorption spectra of g...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2013-01, Vol.15 (18), p.6749-6756
Main Authors: Ovcharenko, R. E, Tupitsyn, I. I, Savinov, E. P, Voloshina, E. N, Paulus, B, Dedkov, Yu. S, Shulakov, A. S
Format: Article
Language:English
Subjects:
Approximation
Augers
Bands
Fermi surfaces
Graphene
Screening
Spectra
X-rays
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Summary:In this work the influence of many-electron effects on the shape of characteristic X-ray emission bands of the simple metals Mg and Al is examined by means of ab initio calculations and semi-empirical models. These approaches are also used for the analysis of C K-emission and absorption spectra of graphene. Both the dynamical screening of the core vacancy and the Auger-effect in the valence band (VB) have been taken into account. Dynamical screening of the core vacancy by valence electrons (the so-called MND effect) is considered ab initio in the framework of density functional theory. The Auger effect in the VB was taken into account within a semi-empirical method, approximating the quadratic dependence of the VB hole level width on the difference between the level energy and the Fermi energy. All theoretical spectra are in very good agreement with available experimental data. K and L edge X-ray emission spectra of simple metals are calculated including dynamical core-hole screening in the valence band.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp44304c