First principles calculations of oxygen vacancy formation and migration in Ba 1-xSr xCo 1-yFe yO 3-δ perovskites

Journal of the Electrochemical Society

Volumn 159, Issue 2, 2012, Pages

  Merkle, Rotraut ^a   Mastrikov, Yuri A ^b,c   Kotomin, Eugene A ^a,b   Kuklja, Maija M ^c   Maier, Joachim ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF LATVIA   (Latvia)

^c UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC RELAXATION; CANDIDATE MATERIALS; CATION COMPOSITION; CHEMICAL COMPOSITIONS; ELECTRONIC CHARGES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES DFT CALCULATIONS; GEOMETRIC CONSTRAINT; MIGRATION BARRIERS; MIGRATION ENERGY; MULTICOMPONENTS; OXYGEN MIGRATION; OXYGEN PERMEATION; PERMEATION MEMBRANES; TRANSITION STATE; VACANCY FORMATION;

BARIUM; CHEMICAL ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MEMBRANES; OXYGEN; PEROVSKITE;

OXYGEN VACANCIES;

EID: 84855302816     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/2.077202jes     Document Type: Article

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