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 journal › Article

37 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
Externally publishedYes

Fingerprint

X ray absorption spectroscopy
Lithium
spinel
Electronic structure
absorption spectroscopy
lithium
electronic structure
Chemical bonds
X ray absorption
Electronic states
chemical bonds
electronics
Ground state
electric batteries
Absorption spectra
insertion
Anodes
plane waves
anodes
x rays

Keywords

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

ASJC Scopus subject areas

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

Cite this

Electronic structure of the spinel Li4Ti5O 12 studied by ab initio calculations and X-ray absorption spectroscopy. / Lippens, Pierre Emmanuel; Womes, Manfred; Kubiak, Pierre; Jumas, Jean Claude; Olivier-Fourcade, Josette.

In: Solid State Sciences, Vol. 6, No. 2, 02.2004, p. 161-166.

Research output: Contribution to journal › Article

Lippens, PE, Womes, M, Kubiak, P, Jumas, JC & Olivier-Fourcade, J 2004, 'Electronic structure of the spinel Li4Ti5O 12 studied by ab initio calculations and X-ray absorption spectroscopy', Solid State Sciences, vol. 6, no. 2, pp. 161-166. https://doi.org/10.1016/j.solidstatesciences.2003.12.001
Lippens PE, Womes M, Kubiak P, Jumas JC, Olivier-Fourcade J. Electronic structure of the spinel Li4Ti5O 12 studied by ab initio calculations and X-ray absorption spectroscopy. Solid State Sciences. 2004 Feb;6(2):161-166. https://doi.org/10.1016/j.solidstatesciences.2003.12.001
Lippens, Pierre Emmanuel ; Womes, Manfred ; Kubiak, Pierre ; Jumas, Jean Claude ; Olivier-Fourcade, Josette. / Electronic structure of the spinel Li4Ti5O 12 studied by ab initio calculations and X-ray absorption spectroscopy. In: Solid State Sciences. 2004 ; Vol. 6, No. 2. pp. 161-166.
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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.",
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AU - Lippens, Pierre Emmanuel

AU - Womes, Manfred

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AU - Jumas, Jean Claude

AU - Olivier-Fourcade, Josette

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N2 - 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.

AB - 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.

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