Electronic structure of the spinel Li4Ti5O 12 studied by ab initio calculations and X-ray absorption spectroscopy

Pierre Emmanuel Lippens, Manfred Womes, Pierre Kubiak, Jean Claude Jumas, Josette Olivier-Fourcade

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

The electronic structure of the spinel compound Li4Ti 5O12, used as anode material in Li-ion batteries, is studied both theoretically and experimentally. The partial densities of occupied and vacant s, p and d electronic states were calculated for Li, Ti and O, using the linear augmented plane wave formalism (LAPW) in order to obtain information on the chemical bond. X-ray absorption spectra were recorded at the Ti L23, Ti K and O K absorption edges and calculated within the dipolar approximation by considering both the electronic ground state and the effect of core holes. The atomic origin of the observed main peaks is analysed from the comparison between the experimental and calculated spectra. We show that the two types of lithium in Li4Ti5O12 which are found in tetrahedral and octahedral sites could be distinguished by X-ray absorption spectroscopy. We suggest to use such a technique for the investigation of Li-insertion mechanisms in lithium titanate spinels.

Original languageEnglish
Pages (from-to)161-166
Number of pages6
JournalSolid State Sciences
Volume6
Issue number2
DOIs
Publication statusPublished - Feb 2004

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Keywords

  • Anode
  • Electronic structure
  • LAPW
  • Lithium titanate
  • Spinel
  • XAS

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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