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

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Jülich Research Centre
Max Planck Institute for Solid State Research

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

28 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	29542-29553
Number of pages	12
Journal	Journal of Physical Chemistry C
Volume	118
Issue number	51
DOIs	https://doi.org/10.1021/jp509206k
Publication status	Published - 26 Dec 2014

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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",

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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.

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M3 - Article

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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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