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Quantum mechanics-classical molecular dynamics approach to EXAFS

Alexei Kuzmin1 and Robert A Evarestov2

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Recently developed approach to the simulation of configuration-averaged EXAFS spectra using the combination of quantum mechanics and classical Molecular Dynamics (MD) methods is presented on the example of the Ti K-edge in SrTiO3 at T = 300 K. The method allows one to significantly reduce the number of fitting parameters required in the EXAFS signal calculation and to account entirely for disorder contributions. We show also that the sensitivity of configuration-averaged EXAFS spectra to the force field model employed in the MD simulations allows one to use them as additional information for the force field parameters fitting.


PACS

78.70.Dm X-ray absorption spectra

61.72.S- Impurities in crystals

Subjects

Condensed matter: electrical, magnetic and optical

Condensed matter: structural, mechanical & thermal

Dates

Issue 1 (2009)



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