ICAME 2003 pp 327-333 | Cite as

First Principles Calculations of Mössbauer Spectra of Intermetallic Anodes for Lithium-Ion Batteries

Conference paper


Changes in 119Sn and 121Sb Mössbauer spectra due to lithium insertion in tin and antimony based anode materials for lithium-ion batteries are analysed. Due to the complexity of the spectra linear augmented plane wave calculations of the electronic density were used to evaluate the electron density and the electric field gradients at the nucleus. The 119Sn Mössbauer spectrum of SnO + 3.5 Li was evaluated from the theoretical spectra of the Li—Sn alloys. The observed good agreement between experimental and ab initio spectra is consistent with the reversible lithium insertion mechanism based on the formation of Li—Sn alloys. The analysis of the 121 Sb Mössbauer spectra for Li insertion into CoSb3 is somewhat more complex but calculations of the Mössbauer parameters clearly indicate the existence of Li3Sb at the end of the first discharge.

Key words

first-principles calculations anodes lithium 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Idota, Y., Kubota, T., Matsufuji, A., Maekawa, Y. and Miyasaka, T., Science 276 (1997), 1395.CrossRefGoogle Scholar
  2. 2.
    Courtney, I. A. and Dahn, J. R., J. Electrochem. Soc. 144 (1997), 2045.CrossRefGoogle Scholar
  3. 3.
    Chouvin, J., Branci, C., Sarradin, J., Olivier-Fourcade, J., Jumas, J. C., Simon, D. and Biensan, Ph., J. Power Sources 81–82 (1999), 277.CrossRefGoogle Scholar
  4. 4.
    Alcantara, R., Fernandez-Madrigal, F. J., Lavela, P., Tirado, J. L., Jumas, J.C. and Olivier Fourcade, J., J. Matter. Chem. 9 (1999), 2517.CrossRefGoogle Scholar
  5. 5.
    Fernandez-Madrigal, E J., Lavela, P., Perrez-Vicente, C. and Tirado, J. L., J. Electroanal. Chem. 501 (2001), 205.CrossRefGoogle Scholar
  6. 6.
    Vaughey, J. T., Johnson, C. S., Kropf, A. J., Benedek, R., Thackeray, M. M., Tostmann, H., Sarakonsri, T., Hackney, S., Fransson, L., Edström, K. and Thomas, J. O., J. Power Sources 97 (2001), 194.CrossRefGoogle Scholar
  7. 7.
    Tarascon, J. M., Morcrette, M., Dupont, L., Chabre, Y., Payen, C., Larcher, D. and Pralong, V., J. Electrochem. Soc. 150 (2003), 732.CrossRefGoogle Scholar
  8. 8.
    Lippens, P. E., Olivier-Fourcade, J. and Jumas, J. C., Hyp. Interact. 126 (2000), 137.ADSCrossRefGoogle Scholar
  9. 9.
    Lippens, P. E., Olivier-Fourcade, J. and Jumas, J. C., Hyp. Interact. 141/142 (2002), 303.ADSCrossRefGoogle Scholar
  10. 10.
    Blaha, P., Schwarz, K. and Herzig, P., Phys. Rev. Lett. 54 (1985), 1192.ADSCrossRefGoogle Scholar
  11. 11.
    Blaha, P., Schwarz, K. and Luitz, J., WIEN97, Vienna University of Technology, 1997 [improved and updated Unix version of the original copyright WIEN code, which was published by Blaha, P., Schwarz, K., Sorantin, P. and Trickey, S. B., Comput. Phys. Commun. 59 (1990), 399].Google Scholar
  12. 12.
    Hohenberg, P. and Kohn, W., Phys. Rev. 136 (1964), B864;MathSciNetADSCrossRefGoogle Scholar
  13. Kohn, W. and Sham, L. J., Phys. Rev. 140 (1965), A1133.MathSciNetADSCrossRefGoogle Scholar
  14. 13.
    Perdew, J. P., Burke, S. and Ernzerhof, M., Phys. Rev. Lett. 77 (1996), 3865.ADSCrossRefGoogle Scholar
  15. 14.
    Müller, W. and Schäfer, H., Z. Naturforsch 28b (1973), 246.Google Scholar
  16. 15.
    Müller, W., Z. Naturforsch 29b (1974), 304.Google Scholar

Copyright information

© Springer Science+Business Media Dordrecht 2004

Authors and Affiliations

  • P. E. Lippens
    • 1
  • J.-C. Jumas
    • 1
  • J. Olivier-Fourcade
    • 1
  1. 1.Laboratoire des Agrégats Moléculaires et Matériaux Inorganiques, UMR CNRS 5072Université Montpellier IIMontpellier Cedex 05France

Personalised recommendations