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Title: Electronic structure of phospho-olivines LixFePO4 (x=0,1) fromsoft-x-ray-absorption and -emission spectroscopies

Abstract

The electronic structure of the phospho-olivine LixFePO4 wasstudied using soft-x-ray-absorption (XAS) and emission spectroscopies.Characteristic changes in the valence and conduction bands are observedupon delithation of LiFePO4 into FePO4. In LiFePO4, the Fe-3d states arelocalized with little overlap with the O-2p states. Delithiation ofLiFePO4 gives stronger hybridization between Fe-3d states and O-2p statesleading to delocalization of the O-2p states. The Fe L-edge absorptionspectra yield "fingerprints" of the different valence states of Fe inLiFePO4 and FePO4. Resonant soft-x-ray-emission spectroscopy at the Fe Ledge shows strong contributions from resonant inelastic soft x-rayscattering (RIXS), which is described using an ionic picture of the Fe-3dstates. Together the Fe L-edge XAS and RIXS study reveals a bondingcharacter of the Fe 3d-O2p orbitals in FePO4 in contrast to a nonbondingcharacter in LiFePO4.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Director. Office of Science. Basic Energy Sciences; Uppsala University/Sweden
OSTI Identifier:
922990
Report Number(s):
LBNL-58877
Journal ID: ISSN 0021-9606; JCPSA6; R&D Project: 458111; BnR: KC0204016; TRN: US200804%%825
DOE Contract Number:  
DE-AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 18; Related Information: Journal Publication Date: 11/08/2005; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
25; 36; ABSORPTION SPECTRA; BONDING; ELECTRONIC STRUCTURE; HYBRIDIZATION; SCATTERING; SPECTROSCOPY; VALENCE; advanced light source als

Citation Formats

Augustsson, A, Zhuang, G V, Butorin, S M, Osorio-Guillen, J M, Dong, C L, Ahuja, R, Chang, C L, Ross, P N, Nordgren, J, and Guo, J -H. Electronic structure of phospho-olivines LixFePO4 (x=0,1) fromsoft-x-ray-absorption and -emission spectroscopies. United States: N. p., 2005. Web. doi:10.1063/1.2107387.
Augustsson, A, Zhuang, G V, Butorin, S M, Osorio-Guillen, J M, Dong, C L, Ahuja, R, Chang, C L, Ross, P N, Nordgren, J, & Guo, J -H. Electronic structure of phospho-olivines LixFePO4 (x=0,1) fromsoft-x-ray-absorption and -emission spectroscopies. United States. https://doi.org/10.1063/1.2107387
Augustsson, A, Zhuang, G V, Butorin, S M, Osorio-Guillen, J M, Dong, C L, Ahuja, R, Chang, C L, Ross, P N, Nordgren, J, and Guo, J -H. 2005. "Electronic structure of phospho-olivines LixFePO4 (x=0,1) fromsoft-x-ray-absorption and -emission spectroscopies". United States. https://doi.org/10.1063/1.2107387.
@article{osti_922990,
title = {Electronic structure of phospho-olivines LixFePO4 (x=0,1) fromsoft-x-ray-absorption and -emission spectroscopies},
author = {Augustsson, A and Zhuang, G V and Butorin, S M and Osorio-Guillen, J M and Dong, C L and Ahuja, R and Chang, C L and Ross, P N and Nordgren, J and Guo, J -H},
abstractNote = {The electronic structure of the phospho-olivine LixFePO4 wasstudied using soft-x-ray-absorption (XAS) and emission spectroscopies.Characteristic changes in the valence and conduction bands are observedupon delithation of LiFePO4 into FePO4. In LiFePO4, the Fe-3d states arelocalized with little overlap with the O-2p states. Delithiation ofLiFePO4 gives stronger hybridization between Fe-3d states and O-2p statesleading to delocalization of the O-2p states. The Fe L-edge absorptionspectra yield "fingerprints" of the different valence states of Fe inLiFePO4 and FePO4. Resonant soft-x-ray-emission spectroscopy at the Fe Ledge shows strong contributions from resonant inelastic soft x-rayscattering (RIXS), which is described using an ionic picture of the Fe-3dstates. Together the Fe L-edge XAS and RIXS study reveals a bondingcharacter of the Fe 3d-O2p orbitals in FePO4 in contrast to a nonbondingcharacter in LiFePO4.},
doi = {10.1063/1.2107387},
url = {https://www.osti.gov/biblio/922990}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 123,
place = {United States},
year = {Sun Jul 17 00:00:00 EDT 2005},
month = {Sun Jul 17 00:00:00 EDT 2005}
}