Quantum mechanics-classical molecular dynamics approach to EXAFS

被引：11

作者：

Kuzmin, Alexei ^{[1
]}

Evarestov, Robert A. ^{[1
]}

机构：

[1] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia

来源：

14TH INTERNATIONAL CONFERENCE ON X-RAY ABSORPTION FINE STRUCTURE (XAFS14), PROCEEDINGS | 2009年 / 190卷

关键词：

X-RAY-ABSORPTION; BODY DISTRIBUTION-FUNCTIONS; MULTIPLE-SCATTERING; FINE-STRUCTURE; CONDENSED MATTER; SPECTROSCOPY; SIMULATION; GLASSES;

D O I：

10.1088/1742-6596/190/1/012024

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页数：6

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