Calculation of the X-Ray emission K and L 2,3 bands of metallic magnesium and aluminum with allowance for multielectron effects

Autor:	Yu. S. Dedkov, R. E. Ovcharenko, E. P. Savinov, I. I. Tupitsyn, A. S. Shulakov, Elena Voloshina
Rok vydání:	2014
Předmět:	Materials science Auger effect Solid-state physics Fermi level Ab initio General Physics and Astronomy Fermi energy Electron Spectral line symbols.namesake Vacancy defect Physics::Atomic and Molecular Clusters symbols Atomic physics
Zdroj:	Journal of Experimental and Theoretical Physics. 118:11-17
ISSN:	1090-6509 1063-7761
DOI:	10.1134/s1063776114010130
Popis:	A procedure is proposed to calculate the shape of the characteristic Xray emission bands of metals with allowance for multielectron effects. The effects of the dynamic screening of a core vacancy by conduc� tion electrons and the Auger effect in the valence band are taken into account. The dynamic screening of a core vacancy, which is known to be called the MND (Mahan-Nozeieres-De Dominics) effect, is taken into account by an ab initio band calculation of crystals using the PAW (projected augmented waves) method. The Auger effect is taken into account by a semiempirical method using the approximation of a quadratic depen� dence of the level width in the valence band on the difference between the level energy and the Fermi energy. The proposed calculation procedure is used to describe the Xray emission K and L2,3 bands of metallic mag� nesium and aluminum crystals. The calculated spectra agree well with the experimental bands both near the Fermi level and in the lowenergy part of the spectra in all cases.
Databáze:	OpenAIRE
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