Theoretical investigation of the atomic and electronic structure of Li{sub x}BC{sub 3} intercalated compounds

Li{sub x}BC{sub 3} intercalated compounds with various configurations are studied for their possible application as electrode materials for lithium current sources. For this purpose, the band structure and the density of states were calculated for each structure, and energy stability and possible de...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2012-06, Vol.114 (6)
Main Authors: Kuzubov, A. A., Eliseeva, N. S., Krasnov, P. O., Tomilin, F. N., Fedorov, A. S., Lykhin, A. O.
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
DEFORMATION
ELECTRODES
ELECTRONIC STRUCTURE
ENERGY-LEVEL DENSITY
LATTICE PARAMETERS
LITHIUM BORIDES
LITHIUM CARBIDES
PHASE STABILITY
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Summary:Li{sub x}BC{sub 3} intercalated compounds with various configurations are studied for their possible application as electrode materials for lithium current sources. For this purpose, the band structure and the density of states were calculated for each structure, and energy stability and possible deformations due to a change in the unit cell volume during intercalation are investigated.
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776112040103