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Electronic structure of Li-inserted V6O13 battery cathodes: Rigid band behavior and effects of hybridization

Schmitt, Thorsten LU ; Augustsson, A; Nordgren, J; Duda, L C; Howing, J; Gustafsson, T; Schwingenschlogl, U and Eyert, V (2005) In Applied Physics Letters 86(6).
Abstract
Resonant soft x-ray emission (SXE) spectroscopy was used to study the electronic structure of LixV6O13 battery cathodes. We observe that the V 3d-bands Of V6O13 exhibit a rather rigid behavior. Upon lithiation, electrons enter the top of the valence band and add intensity to the corresponding part of the V L-emission spectrum without significantly distorting the lower lying bands. We perform ab initio calculations which are in good agreement with the experimental results. Moreover, we find that lithiation leads to an overall decrease of the V 3d-O 2p hybridization. In contrast to x-ray diffraction, it is possible to study charge transfer effects in Li-batteries with SXE spectroscopy over the entire lithiation range.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Applied Physics Letters
volume
86
issue
6
publisher
American Institute of Physics
external identifiers
  • wos:000227355200087
  • scopus:21044453634
ISSN
0003-6951
DOI
10.1063/1.1861125
language
English
LU publication?
yes
id
16df91ef-f1c9-46af-b992-399d3ffb7fcc (old id 250813)
date added to LUP
2007-08-13 08:38:35
date last changed
2017-07-23 03:52:54
@article{16df91ef-f1c9-46af-b992-399d3ffb7fcc,
  abstract     = {Resonant soft x-ray emission (SXE) spectroscopy was used to study the electronic structure of LixV6O13 battery cathodes. We observe that the V 3d-bands Of V6O13 exhibit a rather rigid behavior. Upon lithiation, electrons enter the top of the valence band and add intensity to the corresponding part of the V L-emission spectrum without significantly distorting the lower lying bands. We perform ab initio calculations which are in good agreement with the experimental results. Moreover, we find that lithiation leads to an overall decrease of the V 3d-O 2p hybridization. In contrast to x-ray diffraction, it is possible to study charge transfer effects in Li-batteries with SXE spectroscopy over the entire lithiation range.},
  author       = {Schmitt, Thorsten and Augustsson, A and Nordgren, J and Duda, L C and Howing, J and Gustafsson, T and Schwingenschlogl, U and Eyert, V},
  issn         = {0003-6951},
  language     = {eng},
  number       = {6},
  publisher    = {American Institute of Physics},
  series       = {Applied Physics Letters},
  title        = {Electronic structure of Li-inserted V6O13 battery cathodes: Rigid band behavior and effects of hybridization},
  url          = {http://dx.doi.org/10.1063/1.1861125},
  volume       = {86},
  year         = {2005},
}