Cation environment of BaCeO 3-based protonic conductors: A computational study

Journal of Physical Chemistry A

Volumn 113, Issue 22, 2009, Pages 6381-6390

  Cammarata, Antonio ^a   Martorana, Antonino ^a   Duca, Dario ^a  

^a UNIVERSITY OF PALERMO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; COMPUTATIONAL COSTS; COMPUTATIONAL STUDIES; DOPANT SPECIES; EXPERIMENTAL APPROACHES; HF AND DFT; OCTAHEDRAL ENVIRONMENT; ORBITAL ANALYSIS; ORTHORHOMBIC STRUCTURES; PARTIAL DENSITY OF STATE; POPULATION ANALYSIS; PROTONIC CONDUCTORS; STRUCTURAL CHANGE; STRUCTURAL MODELS;

ELECTRONIC STRUCTURE; MODEL STRUCTURES; OXYGEN;

DOPING (ADDITIVES);

EID: 66249121733     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901074p     Document Type: Article

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76. 62fragments, but they are actually unchanged, considering the relative values of the yttrium and indium derivatives, when the results obtained by the CS1 and CVP are considered.