Structural properties of LixMn2C4 as investigated by molecular dynamics and density functional theory

Ken Suzuki, Yasunori Oumi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Masahiro Kikuchi, Nobuyuki Yamazaki, Muneo Mita

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)


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 languageEnglish
Pages (from-to)4318-4322
Number of pages5
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Issue number7 B
Publication statusPublished - 2000 Dec 1


  • Cathode material
  • Density functional calculation
  • Lithium manganese oxide
  • Lithium secondary battery
  • Molecular dynamics

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)


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