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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/39648
Record Status
Checked
Record Id
39648
Title
Structural deformations in lithium doped titanium dioxide
Contributors
MV Koudriachova
,
NM Harrison
,
SW de Leeuw
Abstract
Density functional simulations of lithium intercalation into rutile structured titanium dioxide are presented. Full relaxation of structures for a wide range of insertion concentrations is used to identify the thermodynamically most stable configurations. The host lattice is found to undergo large deformations upon Li-insertion which can be related to the excitation of soft vibrational modes. The dominant screening interaction is found to be due to these elastic distortions of the lattice rather than to dielectric screening.
Organisation
CCLRC
,
CSE
,
CSE-CMSG
Keywords
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Language
English (EN)
Type
Details
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Year
Journal Article
Comput Mat Sci
24 (2002): 235.
doi:10.1016/S0927-0256(02)00200-8
2002
Paper In Conference Proceedings
In Spring Meeting of the European-Materials- Research-Society, pp 235-240, (2002).
2002
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