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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2012, Volume 95, Issue 10, Pages 572–578 (Mi jetpl2556)  

This article is cited in 4 scientific papers (total in 4 papers)

OPTICS AND NUCLEAR PHYSICS

Density functional theory simulation of the L$_{2,3}$ XANES spectra

I. G. Alperovicha, A. V. Soldatova, D. Moonshiramb, Yu. N. Pushkarb

a Southern Federal University, Department of Physics
b Department of Physics, Purdue University
Full-text PDF (608 kB) Citations (4)
References:
Abstract: A method for the theoretical simulation of X-ray absorption near edge structure (XANES) spectra at the Ru L$_{2,3}$ edges has been developed using relativistic density functional theory (DFT) calculations. The effect of the parameters of DFT calculations on the shape of theoretical curves has been comparatively analyzed for XANES spectra of a water oxidation catalyst and hexaammineruthenium complexes. Recommendations for the choice of the best parameters ensuring good agreement with the experimental data, including the most correct exchange-correlation potential, have been made.
Received: 11.03.2012
Revised: 12.04.2012
English version:
Journal of Experimental and Theoretical Physics Letters, 2012, Volume 95, Issue 10, Pages 504–510
DOI: https://doi.org/10.1134/S0021364012100025
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: I. G. Alperovich, A. V. Soldatov, D. Moonshiram, Yu. N. Pushkar, “Density functional theory simulation of the L$_{2,3}$ XANES spectra”, Pis'ma v Zh. Èksper. Teoret. Fiz., 95:10 (2012), 572–578; JETP Letters, 95:10 (2012), 504–510
Citation in format AMSBIB
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\paper Density functional theory simulation of the L$_{2,3}$ XANES spectra
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\vol 95
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\pages 572--578
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  • This publication is cited in the following 4 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
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