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 language | English |
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Pages (from-to) | 161-166 |
Number of pages | 6 |
Journal | Solid State Sciences |
Volume | 6 |
Issue number | 2 |
DOIs | |
Publication status | Published - Feb 2004 |
Externally published | Yes |
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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
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
}
TY - JOUR
T1 - Electronic structure of the spinel Li4Ti5O 12 studied by ab initio calculations and X-ray absorption spectroscopy
AU - Lippens, Pierre Emmanuel
AU - Womes, Manfred
AU - Kubiak, Pierre
AU - Jumas, Jean Claude
AU - Olivier-Fourcade, Josette
PY - 2004/2
Y1 - 2004/2
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.
KW - Anode
KW - Electronic structure
KW - LAPW
KW - Lithium titanate
KW - Spinel
KW - XAS
UR - http://www.scopus.com/inward/record.url?scp=1442285950&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=1442285950&partnerID=8YFLogxK
U2 - 10.1016/j.solidstatesciences.2003.12.001
DO - 10.1016/j.solidstatesciences.2003.12.001
M3 - Article
AN - SCOPUS:1442285950
VL - 6
SP - 161
EP - 166
JO - Solid State Sciences
JF - Solid State Sciences
SN - 1293-2558
IS - 2
ER -