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

Solid State Ionics

Volumn 188, Issue 1, 2011, Pages 1-5

  Kotomin, E A ^a,b   Mastrikov, Yu A ^a,c   Kuklja, M M ^c   Merkle, R ^a   Roytburd, A ^c   Maier, J ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF LATVIA   (Latvia)

^c UNIVERSITY OF MARYLAND   (United States)

Author keywords

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

Indexed keywords

CHARACTERISTIC DIFFERENCE; DEFECT MODEL; DENSITY OF STATE; FE CONTENT; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; IRON CONTENT; MIGRATION ENERGY; OXYGEN DIFFUSION; OXYGEN PERMEATION; OXYGEN VACANCY CONCENTRATION; SUPERCELL CALCULATIONS; VACANCY FORMATION;

BARIUM; CALCULATIONS; DEFECT DENSITY; DEFECTS; DIFFUSION IN GASES; IONIC CONDUCTION IN SOLIDS; IONIC CONDUCTIVITY; OXYGEN; OXYGEN PERMEABLE MEMBRANES; PEROVSKITE; SOLID OXIDE FUEL CELLS (SOFC); VACANCIES;

OXYGEN VACANCIES;

EID: 79955031513     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2010.10.011     Document Type: Article

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