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An investigation of the use of the Hedin-Lundqvist exchange and correlation potential in EXAFS data analysis

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journal contribution
posted on 02.03.2010, 16:32 by Mervyn Roy, Steve J. Gurman
In real systems, inelastic processes remove photoelectrons from the elastic scattering channel. This reduces the amplitude of the EXAFS. Traditionally the discrepancies between experimental and theoretical amplitudes were treated by including two semi-empirical reduction factors in the data analysis. Some inelastic effects may, however, be modelled more rigorously using a complex exchange and correlation potential, for example the Hedin-Lundqvist (HL) potential used in most EXAFS data-analysis programs. In this paper a systematic study of the effects of the HL potential on the calculated EXAFS amplitudes is presented. Expressions are derived whereby the EXAFS amplitudes may be examined in the presence of an arbitrary complex potential independently to the rest of the EXAFS signal. These results are used to study the effects of the HL potential on EXAFS data analysis in detail.

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Citation

Journal of Synchrotron Radiation, 2001, 8 (4), pp. 1095-1102.

Published in

Journal of Synchrotron Radiation

Publisher

International Union of Crystallography

issn

0909-0495

Copyright date

2001

Available date

02/03/2010

Publisher version

http://scripts.iucr.org/cgi-bin/paper?S0909049501006434

Language

en

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