Anisotropic O vacancy formation and diffusion in LaMnO3

Liyong Gan; Omotayo Akande Salawu; Udo Schwingenschlögl

doi:10.1039/c4ta04119d

Anisotropic O vacancy formation and diffusion in LaMnO3

Liyong Gan, Omotayo Akande Salawu, Udo Schwingenschlögl

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

19 Scopus citations

Abstract

Anisotropy effects in solid oxide fuel cells are typically not considered because of high operating temperatures. Focusing on the prototypical perovskite LaMnO3, we apply first-principles calculations to demonstrate that this approximation is no longer valid when the operating temperature is reduced and discuss the consequences for the material properties. In addition, we show that strain and Sr doping can be used to further increase the anisotropy. Tensile strain promotes both the O vacancy formation and diffusion in pristine and Sr doped LaMnO3, while Sr doping enhances the O vacancy formation. Both in LaMnO3 and La0.75Sr0.25MnO3 the O diffusion is found to be favorable in the [011] and [011] directions.

Original language	English (US)
Pages (from-to)	19733-19737
Number of pages	5
Journal	J. Mater. Chem. A
Volume	2
Issue number	46
DOIs	https://doi.org/10.1039/c4ta04119d
State	Published - Sep 19 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Computational resources were provided by KAUST HPC.

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
General Materials Science
General Chemistry

UN SDGs

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10.1039/c4ta04119d

Cite this

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title = "Anisotropic O vacancy formation and diffusion in LaMnO3",

abstract = "Anisotropy effects in solid oxide fuel cells are typically not considered because of high operating temperatures. Focusing on the prototypical perovskite LaMnO3, we apply first-principles calculations to demonstrate that this approximation is no longer valid when the operating temperature is reduced and discuss the consequences for the material properties. In addition, we show that strain and Sr doping can be used to further increase the anisotropy. Tensile strain promotes both the O vacancy formation and diffusion in pristine and Sr doped LaMnO3, while Sr doping enhances the O vacancy formation. Both in LaMnO3 and La0.75Sr0.25MnO3 the O diffusion is found to be favorable in the [011] and [011] directions.",

author = "Liyong Gan and Salawu, {Omotayo Akande} and Udo Schwingenschl{\"o}gl",

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AU - Gan, Liyong

AU - Salawu, Omotayo Akande

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Computational resources were provided by KAUST HPC.

PY - 2014/9/19

Y1 - 2014/9/19

N2 - Anisotropy effects in solid oxide fuel cells are typically not considered because of high operating temperatures. Focusing on the prototypical perovskite LaMnO3, we apply first-principles calculations to demonstrate that this approximation is no longer valid when the operating temperature is reduced and discuss the consequences for the material properties. In addition, we show that strain and Sr doping can be used to further increase the anisotropy. Tensile strain promotes both the O vacancy formation and diffusion in pristine and Sr doped LaMnO3, while Sr doping enhances the O vacancy formation. Both in LaMnO3 and La0.75Sr0.25MnO3 the O diffusion is found to be favorable in the [011] and [011] directions.

AB - Anisotropy effects in solid oxide fuel cells are typically not considered because of high operating temperatures. Focusing on the prototypical perovskite LaMnO3, we apply first-principles calculations to demonstrate that this approximation is no longer valid when the operating temperature is reduced and discuss the consequences for the material properties. In addition, we show that strain and Sr doping can be used to further increase the anisotropy. Tensile strain promotes both the O vacancy formation and diffusion in pristine and Sr doped LaMnO3, while Sr doping enhances the O vacancy formation. Both in LaMnO3 and La0.75Sr0.25MnO3 the O diffusion is found to be favorable in the [011] and [011] directions.

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DO - 10.1039/c4ta04119d

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JO - J. Mater. Chem. A

JF - J. Mater. Chem. A

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Anisotropic O vacancy formation and diffusion in LaMnO3

Abstract

Bibliographical note

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