6533b856fe1ef96bd12b2454
RESEARCH PRODUCT
Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations
V. V. SikolenkoI. O. TroyanchukV. V. EfimovS. PascarelliAlexei KuzminE. A. Efimovasubject
Extended X-ray absorption fine structureChemistryAb initioIonic bondingThermodynamicsGeneral ChemistryTrigonal crystal systemCondensed Matter PhysicsSpectral lineInterpretation (model theory)CrystallographyMolecular dynamicsK-edgeGeneral Materials Sciencedescription
Abstract Temperature dependent (180–400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral ( R 3 ¯ c ) LaCoO 3 have been successfully interpreted using a combination of classical NVT molecular dynamics (MD) and ab initio multiple-scattering (MS) theory. The method allowed us to account entirely for thermal disorder and to interpret reliably the contribution from the coordination shells beyond the first one into the total EXAFS spectrum taking into account many-body effects. The best agreement between experimental and configuration-averaged EXAFS spectra was obtained for pure ionic La 3+ and partially ionic Co 1.35+ and O 1.45− charges indicating the mixed ionic-covalent character of the Co―O bonds.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-04-01 | Solid State Ionics |