6533b836fe1ef96bd12a0aec
RESEARCH PRODUCT
Quantum mechanics-molecular dynamics approach to the interpretation of x-ray absorption spectra.
Alexei KuzminRobert A. Evarestovsubject
Extended X-ray absorption fine structureAbsorption spectroscopyChemistrySpectrum (functional analysis)Ab initioCondensed Matter PhysicsSpectral lineCondensed Matter::Materials ScienceMolecular dynamicsCondensed Matter::SuperconductivityQuantum mechanicsGeneral Materials ScienceQuantumPerovskite (structure)description
The quantum mechanics-molecular dynamics approach to the simulation of configuration-averaged EXAFS spectra is proposed, and its application is discussed for the example of the Ti K-edge EXAFS spectrum in cubic perovskite SrTiO(3). Proper use of ab initio quantum mechanics allows a number of empirical parameters, used in the molecular dynamics simulation, to be reduced, whereas the molecular dynamics allows us to account for temperature effects. All together, the approach provides a way of accounting for static and dynamic disorder in EXAFS signals from the coordination shells above the first one, where many-atom (multiple-scattering) effects are often important.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-01-12 | Journal of physics. Condensed matter : an Institute of Physics journal |