Structural and electronic properties of lithiated SnO 2. A periodic DFT study

Journal of Physical Chemistry C

Volumn 116, Issue 30, 2012, Pages 16127-16137

  Sensato, Fabrício R ^a   Gracia, Lourdes ^b   Beltrán, Armando ^b   Andrés, Juan ^b   Longo, Elson ^c  

^a FEDERAL UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSITAT JAUME I   (Spain)

^c SÃO PAULO STATE UNIVERSITY UNESP   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REDUCTION; COHESIVE ENERGIES; CONDUCTION-BAND MINIMUM; DENSITY-OF-STATES; DIFFUSION MECHANISMS; DISTRIBUTION PATTERNS; ELECTRONIC BAND STRUCTURE; ENERGETIC BARRIERS; ENERGY DIFFERENCES; HOST DISTORTION; INTERCALATION PROCESS; INTERCALATION SITES; ION CONCENTRATIONS; LATTICE EXPANSION; LI CONTENT; LI DIFFUSION; LI INTERCALATION; LITHIUM DIFFUSION; LITHIUM INTERCALATION; METALLIC PROPERTIES; MULLIKEN CHARGES; OXYGEN ATOM; PERIODIC DENSITY; PERIODIC DFT; STRUCTURAL PARAMETER; VALENCE-BAND MAXIMUMS; VERY LOW FREQUENCY; VIBRATIONAL MODES;

ACTIVATION ENERGY; BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; DIFFUSION; ELECTRONIC PROPERTIES; INTERCALATION; OXIDE MINERALS; TIN;

LITHIUM;

EID: 84864491385     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp301677y     Document Type: Article

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