Comparison of permeation measurements and hybrid density-functional calculations on oxygen vacancy transport in complex perovskite oxides

D. Gryaznov; S. Baumann; E. A. Kotomin; R. Merkle

doi:10.1021/jp509206k

Comparison of permeation measurements and hybrid density-functional calculations on oxygen vacancy transport in complex perovskite oxides

D. Gryaznov^*
, S. Baumann
, E. A. Kotomin
, R. Merkle

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

Jülich Research Centre
Max Planck Institute for Solid State Research

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

28 Atsauces (Scopus)

Kopsavilkums

The oxygen vacancy (VO•) formation enthalpy (δH_F) was determined from the effective activation energies obtained in the permeation measurements on a series of solid solutions La_0.98-xSr_xCo_0.2Fe_0.8O_3-δ (x = 0.125-0.8) and compared with the results of ab initio calculations at finite temperatures based on the hybrid (PBE0) and GGA+U calculations, as well as previous thermogravimetric experiments. The Mulliken atomic charges, magnetic moments, and the Fe-VO• and Sr-VO• distances are analyzed. The strong dependence of formation enthalpy of VO• on the Fe oxidation state due to variation in Sr and VO concentrations is discussed.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	29542-29553
Lapu skaits	12
Žurnāls	Journal of Physical Chemistry C
Sējums	118
Izdevuma numurs	51
DOIs	https://doi.org/10.1021/jp509206k
Publikācijas statuss	Publicēts - 26 dec. 2014

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@article{49951b3c38ff4c4898d19b8ba0d3e457,

title = "Comparison of permeation measurements and hybrid density-functional calculations on oxygen vacancy transport in complex perovskite oxides",

abstract = "The oxygen vacancy (VO•) formation enthalpy (δHF) was determined from the effective activation energies obtained in the permeation measurements on a series of solid solutions La0.98-xSrxCo0.2Fe0.8O3-δ (x = 0.125-0.8) and compared with the results of ab initio calculations at finite temperatures based on the hybrid (PBE0) and GGA+U calculations, as well as previous thermogravimetric experiments. The Mulliken atomic charges, magnetic moments, and the Fe-VO• and Sr-VO• distances are analyzed. The strong dependence of formation enthalpy of VO• on the Fe oxidation state due to variation in Sr and VO concentrations is discussed.",

author = "D. Gryaznov and S. Baumann and Kotomin, \{E. A.\} and R. Merkle",

note = "Publisher Copyright: {\textcopyright} 2014 American Chemical Society.",

year = "2014",

month = dec,

day = "26",

doi = "10.1021/jp509206k",

language = "English",

volume = "118",

pages = "29542--29553",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "51",

}

Comparison of permeation measurements and hybrid density-functional calculations on oxygen vacancy transport in complex perovskite oxides. / Gryaznov, D.; Baumann, S.; Kotomin, E. A. u.c.
(gadā): Journal of Physical Chemistry C, Sēj. 118, Nr. 51, 26.12.2014, lpp. 29542-29553.

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

TY - JOUR

T1 - Comparison of permeation measurements and hybrid density-functional calculations on oxygen vacancy transport in complex perovskite oxides

AU - Gryaznov, D.

AU - Baumann, S.

AU - Kotomin, E. A.

AU - Merkle, R.

PY - 2014/12/26

Y1 - 2014/12/26

N2 - The oxygen vacancy (VO•) formation enthalpy (δHF) was determined from the effective activation energies obtained in the permeation measurements on a series of solid solutions La0.98-xSrxCo0.2Fe0.8O3-δ (x = 0.125-0.8) and compared with the results of ab initio calculations at finite temperatures based on the hybrid (PBE0) and GGA+U calculations, as well as previous thermogravimetric experiments. The Mulliken atomic charges, magnetic moments, and the Fe-VO• and Sr-VO• distances are analyzed. The strong dependence of formation enthalpy of VO• on the Fe oxidation state due to variation in Sr and VO concentrations is discussed.

AB - The oxygen vacancy (VO•) formation enthalpy (δHF) was determined from the effective activation energies obtained in the permeation measurements on a series of solid solutions La0.98-xSrxCo0.2Fe0.8O3-δ (x = 0.125-0.8) and compared with the results of ab initio calculations at finite temperatures based on the hybrid (PBE0) and GGA+U calculations, as well as previous thermogravimetric experiments. The Mulliken atomic charges, magnetic moments, and the Fe-VO• and Sr-VO• distances are analyzed. The strong dependence of formation enthalpy of VO• on the Fe oxidation state due to variation in Sr and VO concentrations is discussed.

UR - https://www.scopus.com/pages/publications/84949135635

U2 - 10.1021/jp509206k

DO - 10.1021/jp509206k

M3 - Article

AN - SCOPUS:84949135635

SN - 1932-7447

VL - 118

SP - 29542

EP - 29553

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 51

ER -

Comparison of permeation measurements and hybrid density-functional calculations on oxygen vacancy transport in complex perovskite oxides

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