Abstract
We performed density functional calculations and molecular dynamics (MD) simulations to study the structural properties of LiMn2O4. The periodic density functional calculations revealed that LiMn2O4 had a locally distorted structure due to the different local structures around Mn3+ and Mn4+. The trajectory plots of Mn3+ in Li0.4Mn2O4 at 300 K obtained by MD simulations indicated that Mn3+ ions moved easily from the 16d site, which is the original position of Mn3+ ion in the spinel structure. It was observed that the Mn3+ ions moved with greater ease at low lithium concentrations, resulting in unstable LixMn2O4 structures.
Original language | English |
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Pages (from-to) | 4318-4322 |
Number of pages | 5 |
Journal | Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers |
Volume | 39 |
Issue number | 7 B |
DOIs | |
Publication status | Published - 2000 |
Keywords
- Cathode material
- Density functional calculation
- Lithium manganese oxide
- Lithium secondary battery
- Molecular dynamics
ASJC Scopus subject areas
- Engineering(all)
- Physics and Astronomy(all)