First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1-yFe yO3-δ perovskites

E. A. Kotomin; Yu A. Mastrikov; M. M. Kuklja; R. Merkle; A. Roytburd; J. Maier

doi:10.1016/j.ssi.2010.10.011

First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba_0.5Sr_0.5Co_1-yFe _yO_3-δ perovskites

E. A. Kotomin
, Yu A. Mastrikov
, M. M. Kuklja
, R. Merkle
, A. Roytburd
, J. Maier

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

Max Planck Institute for Solid State Research
University of Maryland, College Park

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

103 Citations (Scopus)

Abstract

First-principles supercell calculations of oxygen vacancies in the Ba _0.5Sr_0.5Co_1-yFe_yO _3-δ (BSCF) perovskites are presented. The density of states is determined for different iron content and oxygen vacancy concentrations, and the characteristic differences for Co and Fe are discussed. We analyze the dependences of the defect (oxygen vacancy) formation and migration energies on the Fe content and compare the calculated properties with those of related LaCoO₃ and LaFeO₃ perovskites.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Solid State Ionics
Volume	188
Issue number	1
DOIs	https://doi.org/10.1016/j.ssi.2010.10.011
Publication status	Published - 22 Apr 2011

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This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Defect model
Density of states (DOS)
Ionic conductivity
Oxygen diffusion
Oxygen permeation
Solid oxide fuel cell SOFC

Access to Document

10.1016/j.ssi.2010.10.011

Cite this

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title = "First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1-yFe yO3-δ perovskites",

abstract = "First-principles supercell calculations of oxygen vacancies in the Ba 0.5Sr0.5Co1-yFeyO 3-δ (BSCF) perovskites are presented. The density of states is determined for different iron content and oxygen vacancy concentrations, and the characteristic differences for Co and Fe are discussed. We analyze the dependences of the defect (oxygen vacancy) formation and migration energies on the Fe content and compare the calculated properties with those of related LaCoO3 and LaFeO3 perovskites.",

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T1 - First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1-yFe yO3-δ perovskites

AU - Kotomin, E. A.

AU - Mastrikov, Yu A.

AU - Kuklja, M. M.

AU - Merkle, R.

AU - Roytburd, A.

AU - Maier, J.

PY - 2011/4/22

Y1 - 2011/4/22

N2 - First-principles supercell calculations of oxygen vacancies in the Ba 0.5Sr0.5Co1-yFeyO 3-δ (BSCF) perovskites are presented. The density of states is determined for different iron content and oxygen vacancy concentrations, and the characteristic differences for Co and Fe are discussed. We analyze the dependences of the defect (oxygen vacancy) formation and migration energies on the Fe content and compare the calculated properties with those of related LaCoO3 and LaFeO3 perovskites.

AB - First-principles supercell calculations of oxygen vacancies in the Ba 0.5Sr0.5Co1-yFeyO 3-δ (BSCF) perovskites are presented. The density of states is determined for different iron content and oxygen vacancy concentrations, and the characteristic differences for Co and Fe are discussed. We analyze the dependences of the defect (oxygen vacancy) formation and migration energies on the Fe content and compare the calculated properties with those of related LaCoO3 and LaFeO3 perovskites.

KW - Defect model

KW - Density of states (DOS)

KW - Ionic conductivity

KW - Oxygen diffusion

KW - Oxygen permeation

KW - Solid oxide fuel cell SOFC

UR - https://www.scopus.com/pages/publications/79955031513

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DO - 10.1016/j.ssi.2010.10.011

M3 - Article

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