Electrical conductivity in oxygen-deficient phases of tantalum pentoxide from first-principles calculations

Journal of Applied Physics

Volumn 114, Issue 20, 2013, Pages

  Bondi, Robert J ^a   Desjarlais, Michael P ^a   Thompson, Aidan P ^a   Brennecka, Geoff L ^a   Marinella, Matthew J ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO MOLECULAR DYNAMICS; DEACTIVATION MECHANISM; ELECTRICAL CONDUCTIVITY; FIRST-PRINCIPLES CALCULATION; KUBO-GREENWOOD FORMULA; OXYGEN-DEFICIENT PHASIS; SIMULATION ACCURACY; STOICHIOMETRIC COMPOSITIONS;

DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; OXIDATION; REACTION KINETICS; TANTALUM OXIDES;

CALCULATIONS;

EID: 84888590125     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4829900     Document Type: Article

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