Defect migration in fluorite-type tantalum oxynitrides: A first-principles study

Solid State Ionics

Volumn 179, Issue 21-26, 2008, Pages 816-818

  Wolff, Holger ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Anion vacancy; Density functional theory; Nitride ion conductivity; Nudged elastic band method; Oxide ion conductivity

Indexed keywords

CONCENTRATION (PROCESS); IMAGE ENHANCEMENT; IONS; NEGATIVE IONS; NONMETALS; OXYGEN; SEMICONDUCTOR DOPING; TANTALUM; TANTALUM COMPOUNDS; TRANSITION METALS;

ACTIVATION BARRIERS; DEFECT CONCENTRATIONS; DENSITY FUNCTIONAL LEVEL; DIFFUSION MECHANISMS; FIRST PRINCIPLES STUDIES; LOCAL STRUCTURES; N-DOPED; NUDGED ELASTIC BAND METHODS; OXYGEN ANIONS; SUPERCELL CALCULATIONS; TANTALUM OXIDES; TANTALUM OXYNITRIDES;

ACTIVATION ENERGY;

EID: 48349127253     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2007.11.007     Document Type: Article

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