Energetic evaluation of possible insertion sites of Li into La3Ni2Sn7 using a first principle calculation

Electronic energy calculations of Li-inserted La3Ni2Sn7, an expected anode material for Li-ion battery, have been performed by a density-functional theory assuming several possible insertion sites. Twelve sites of 2d (,,0.5), 2b (0.5, ,0), 4i (,0.087,0) and 4i (,0.296,0) are found to be inserted mor...

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Published inJournal of alloys and compounds Vol. 462; no. 1-2; pp. 284 - 288
Main Authors IMAI, Y, WATANABE, A, AKIMOTO, J, KUMAGAI, T
Format Journal Article
LanguageEnglish
Published Lausanne Elsevier 25.08.2008
Subjects
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Other metals and alloys
Physics
Lanthanum alloys
Nickel alloys
Energy levels
Energy storage materials
Pair potentials
Intercalation compounds
Electrode material
Interstitial alloy
Lithium alloys
Lithium battery
Tin alloys
Electronic structure
Electrode materials
Density functional method
Electrochemical reaction
Transition element alloys
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Summary:Electronic energy calculations of Li-inserted La3Ni2Sn7, an expected anode material for Li-ion battery, have been performed by a density-functional theory assuming several possible insertion sites. Twelve sites of 2d (,,0.5), 2b (0.5, ,0), 4i (,0.087,0) and 4i (,0.296,0) are found to be inserted more favorably than other sites from the energetic consideration. This was understood by a simple consideration based on the pair-potential between Li and Sn or La. However, estimated potential of Li-inserted La3Ni2Sn7 with reference to Li is higher than the observed values.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2007.08.017