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

Literature Information

Publication Date 2013-03-14
DOI 10.1039/C3CP44304C
Impact Factor 3.676
Authors

R. E. Ovcharenko, I. I. Tupitsyn, E. P. Savinov, E. N. Voloshina, B. Paulus, Yu. S. Dedkov, A. S. Shulakov


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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