Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations

A. Kuzmin; V. Efimov; E. Efimova; V. Sikolenko; S. Pascarelli; I. O. Troyanchuk

doi:10.1016/j.ssi.2010.09.036

Interpretation of the Co K-edge EXAFS in LaCoO₃ using molecular dynamics simulations

A. Kuzmin^*
, V. Efimov
, E. Efimova
, V. Sikolenko
, S. Pascarelli
, I. O. Troyanchuk

^*Corresponding author for this work

EXAFS Spectroscopy Laboratory, Institute of Solid State Physics

Joint Institute for Nuclear Research
Swiss Federal Institute of Technology Zurich
European Synchrotron Radiation Facility
Belarus Academy of Sciences

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

Temperature dependent (180-400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral (R3̄c) LaCoO₃ 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.

Original language	English
Pages (from-to)	21-24
Number of pages	4
Journal	Solid State Ionics
Volume	188
Issue number	1
DOIs	https://doi.org/10.1016/j.ssi.2010.09.036
Publication status	Published - 22 Apr 2011

Keywords

Co K-edgep
EXAFS
LaCoO
Molecular dynamics
Thermal disorder

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10.1016/j.ssi.2010.09.036

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title = "Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations",

abstract = "Temperature dependent (180-400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral (R{\=3}c) LaCoO3 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 Co1.35+ and O1.45- charges indicating the mixed ionic-covalent character of the Co - O bonds.",

keywords = "Co K-edgep, EXAFS, LaCoO, Molecular dynamics, Thermal disorder",

author = "A. Kuzmin and V. Efimov and E. Efimova and V. Sikolenko and S. Pascarelli and Troyanchuk, \{I. O.\}",

year = "2011",

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doi = "10.1016/j.ssi.2010.09.036",

language = "English",

volume = "188",

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TY - JOUR

T1 - Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations

AU - Kuzmin, A.

AU - Efimov, V.

AU - Efimova, E.

AU - Sikolenko, V.

AU - Pascarelli, S.

AU - Troyanchuk, I. O.

PY - 2011/4/22

Y1 - 2011/4/22

N2 - Temperature dependent (180-400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral (R3̄c) LaCoO3 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 Co1.35+ and O1.45- charges indicating the mixed ionic-covalent character of the Co - O bonds.

AB - Temperature dependent (180-400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral (R3̄c) LaCoO3 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 Co1.35+ and O1.45- charges indicating the mixed ionic-covalent character of the Co - O bonds.

KW - Co K-edgep

KW - EXAFS

KW - LaCoO

KW - Molecular dynamics

KW - Thermal disorder

UR - https://www.scopus.com/pages/publications/79954986568

U2 - 10.1016/j.ssi.2010.09.036

DO - 10.1016/j.ssi.2010.09.036

M3 - Article

AN - SCOPUS:79954986568

SN - 0167-2738

VL - 188

SP - 21

EP - 24

JO - Solid State Ionics

JF - Solid State Ionics

IS - 1

ER -

Interpretation of the Co K-edge EXAFS in LaCoO₃ using molecular dynamics simulations

Abstract

Keywords

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