A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations

Solid State Ionics

Volumn 176, Issue 39-40, 2005, Pages 3035-3040

  Björketun, Mårten E ^a   Sundell, Per G ^a   Wahnström, Göran ^a   Engberg, Dennis ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

BaZrO3; DFT; First principles calculations; Jump diffusion; Kinetic Monte Carlo; KMC; Perovskite oxides; Proton conductors

Indexed keywords

BARIUM COMPOUNDS; DIFFUSION; ELECTRIC CONDUCTORS; MATHEMATICAL MODELS; MONTE CARLO METHODS; PEROVSKITE;

BAZRO3; FIRST-PRINCIPLES CALCULATIONS; JUMP-DIFFUSION; KINETIC MONTE CARLO (KMC); PEROVSKITE OXIDES; PROTON CONDUCTORS;

PROTONS;

EID: 28944444412     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2005.09.044     Document Type: Conference Paper

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