6533b7d4fe1ef96bd1261ed1

RESEARCH PRODUCT

First principles calculations of oxygen vacancy formation and migration in mixed conducting Ba0.5Sr0.5Co1−yFeyO3−δ perovskites

Maija M. KukljaA. RoytburdJoachim MaierYu. A. MastrikovYu. A. MastrikovEugene A. KotominEugene A. KotominRotraut Merkle

subject

Materials scienceInorganic chemistrychemistry.chemical_elementFe content02 engineering and technologyGeneral Chemistry010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesOxygenOxygen vacancy0104 chemical scienceschemistryIron contentDensity of statesSupercell (crystal)Oxygen diffusionIonic conductivityPhysical chemistryGeneral Materials Science0210 nano-technology

description

Abstract First-principles supercell calculations of oxygen vacancies in the Ba 0.5 Sr 0.5 Co 1− y Fe y O 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 LaCoO 3 and LaFeO 3 perovskites.

yearjournalcountryeditionlanguage
2011-04-01Solid State Ionics
10.1016/j.ssi.2010.10.011http://dx.doi.org/10.1016/j.ssi.2010.10.011