Lithiation of InSb and Cu2Sb: A theoretical investigation

S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
Phys. Rev. B 70, 104110 – Published 21 September 2004

Abstract

In this work, the mechanism of Li insertion/intercalation in the anode materials InSb and Cu2Sb is investigated by means of the first-principles total-energy calculations. The electron localization function for the lithiated products of InSb are presented. Based on these results the change in the bonding character on lithiation is discussed. Further, the isomer shift for InSb and Cu2Sb and their various lithiated products is reported. The average insertion/intercalation voltage and the volume expansion for transitions from InSb to Li3Sb and Cu2Sb to Li3Sb are calculated and found to be in good agreement with the experimental values. These findings help to resolve the uncertainity regarding the lithiation mechanism in InSb.

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  • Received 26 August 2003

DOI:https://doi.org/10.1103/PhysRevB.70.104110

©2004 American Physical Society

Authors & Affiliations

S. Sharma*, J. K. Dewhurst, and C. Ambrosch-Draxl

  • Institute for Theoretical Physics, Karl-Franzens-Universität Graz, Universitätsplatz 5, A-8010 Graz, Austria

  • *Electronic address: sangeeta.sharma@uni-graz.at

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Issue

Vol. 70, Iss. 10 — 1 September 2004

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