First-principles theory of cation and intercalation ordering in LixCoO2

C. Wolverton, Alex Zunger*

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

12 Scopus citations


Several types of cation- and vacancy-ordering are of interest in the LixCoO2 battery cathode material since they can have a profound effect on the battery voltage. We present a first-principles theoretical approach which can be used to calculate both cation- and vacancy-ordering patterns at both zero and finite temperatures. This theory also provides quantum-mechanical predictions (i.e., without the use of any experimental input) of battery voltages of both ordered and disordered LixCoO2/Li cells from the energetics of the Li intercalation reactions. Our calculations allow us to search the entire configurational space to predict the lowest-energy ground-state structures, search for large voltage cathodes, explore metastable low-energy states, and extend our calculations to finite temperatures, thereby searching for order-disorder transitions and states of partial disorder. We present the first prediction of the stable spinel structure LiCo2O4 for the 50% delithiated Li0.5CoO2.

Original languageEnglish (US)
Pages (from-to)680-684
Number of pages5
JournalJournal of Power Sources
StatePublished - Sep 1999
EventProceedings of the 1998 Ninth International Meeting on Lithium Batteries - Edingburgh, United Kingdom
Duration: Jul 12 1998Jul 17 1998


  • First-principles total energies
  • Li intercalation
  • LiCoO
  • Ordering
  • Spinel

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Physical and Theoretical Chemistry
  • Electrical and Electronic Engineering


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