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

^*Šī darba korespondējošais autors

EXAFS spektroskopijas laboratorija, Cietvielu fizikas institūts

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

14 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	21-24
Lapu skaits	4
Žurnāls	Solid State Ionics
Sējums	188
Izdevuma numurs	1
DOIs	https://doi.org/10.1016/j.ssi.2010.09.036
Publikācijas statuss	Publicēts - 22 apr. 2011

Piekļuve Dokumentiem

10.1016/j.ssi.2010.09.036

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

@article{691da0093f5c4b42b41369260a478adc,

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",

month = apr,

day = "22",

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

language = "English",

volume = "188",

pages = "21--24",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier B.V.",

number = "1",

}

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 -