First-principles electronic-structure calculations on the stability and oxygen conductivity in Ba0.5Sr0.5Co0.8Fe0.2O3-δ

Journal of Membrane Science

Volumn 366, Issue 1-2, 2011, Pages 92-96

  Wessel, Claudia ^a   Lumey, Marck Willem ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

BSCF; CI NEB method; Density functional theory; Ionic conductivity

Indexed keywords

BSCF; CHEMICAL BONDINGS; CI-NEB METHOD; COBALT ATOMS; COORDINATION NUMBER; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES; HOPPING PROCESS; IRON ATOMS; MINIMUM ENERGY PATHS; MN-DOPED; NUDGED ELASTIC BAND; OXYGEN ATOM; PHONON CALCULATION; TEMPERATURE RANGE; THERMO DYNAMIC ANALYSIS;

ATOMS; BARIUM; CHEMICAL BONDS; COBALT; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; IONIC CONDUCTIVITY; MANGANESE; OXYGEN; PEROVSKITE; THERMOANALYSIS; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

OXYGEN VACANCIES;

COBALT; IRON; NICKEL; OXYGEN; PEROVSKITE;

ARTICLE; BINDING AFFINITY; CHEMICAL BINDING; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; ENERGY CONSUMPTION; PHONON; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY; TEMPERATURE; THERMODYNAMICS;

EID: 78649449961     PISSN: 03767388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.memsci.2010.09.046     Document Type: Article

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