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

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

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

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

103 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	1-5
Lapu skaits	5
Žurnāls	Solid State Ionics
Sējums	188
Izdevuma numurs	1
DOIs	https://doi.org/10.1016/j.ssi.2010.10.011
Publikācijas statuss	Publicēts - 22 apr. 2011

ANO IAM

Šis izpildes rezultāts palīdz sasniegt šādus ANO ilgtspējīgas attīstības mērķus (IAM)

7. IAM — Tīra Enerģija par Pieejamu Cenu

Piekļuve Dokumentiem

10.1016/j.ssi.2010.10.011

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

@article{230276e9de0741cdb77a29ec2fe1f1ef,

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.",

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

author = "Kotomin, \{E. A.\} and Mastrikov, \{Yu A.\} and Kuklja, \{M. M.\} and R. Merkle and A. Roytburd and J. Maier",

year = "2011",

month = apr,

day = "22",

doi = "10.1016/j.ssi.2010.10.011",

language = "English",

volume = "188",

pages = "1--5",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier B.V.",

number = "1",

}

First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba_0.5Sr_0.5Co_1-yFe _yO_3-δ perovskites. / Kotomin, E. A.; Mastrikov, Yu A.; Kuklja, M. M. u.c.
(gadā): Solid State Ionics, Sēj. 188, Nr. 1, 22.04.2011, lpp. 1-5.

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

TY - JOUR

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

U2 - 10.1016/j.ssi.2010.10.011

DO - 10.1016/j.ssi.2010.10.011

M3 - Article

AN - SCOPUS:79955031513

SN - 0167-2738

VL - 188

SP - 1

EP - 5

JO - Solid State Ionics

JF - Solid State Ionics

IS - 1

ER -