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Issue 18, 2013

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

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Abstract

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.

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

Article information


Submitted
30 Nov 2012
Accepted
13 Mar 2013
First published
14 Mar 2013

Phys. Chem. Chem. Phys., 2013,15, 6749-6756
Article type
Paper

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

R. E. Ovcharenko, I. I. Tupitsyn, E. P. Savinov, E. N. Voloshina, B. Paulus, Yu. S. Dedkov and A. S. Shulakov, Phys. Chem. Chem. Phys., 2013, 15, 6749 DOI: 10.1039/C3CP44304C

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