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First-principles calculations of migration energy of lithium ions in halides and chalcogenides

Authors :
Kishida, Ippei
Koyama, Yukinori
Kuwabara, Akihide
Yamamoto, Tomoyuki
Oba, Fumiyasu
Tanaka, Isao
Source :
Journal of Physical Chemistry B. April 27, 2006, Vol. 110 Issue 16, p8258, 5 p.
Publication Year :
2006

Abstract

First-principles calculations were performed to examine the migration of Li(super plus) ions through the vacancy mechanism in lithium halides with the rocksalt and hypothetical zinc blende structures and lithium chalcogenides with the antifluorite structure. The findings show a migration path similar to that in the charged-sphere model, indicating that electrostatic attractive interactions play a dominant role in the inter-ion interactions in Li(sub 2)O and, therdefore, in the ion migration.

Details

Language :
English
ISSN :
15206106
Volume :
110
Issue :
16
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry B
Publication Type :
Academic Journal
Accession number :
edsgcl.146281697