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


Several types of cation- and vacancy-ordering exist in the LixCoO2 battery material. The ordering patterns are of interest due to the fact that they can control the voltage in rechargeable Li batteries. We present a first-principles total energy theory which can predict both cation- and vacancy-ordering patterns at both zero and finite temperatures. Also, by calculating the energetics of the Li intercalation reaction, this theory can provide first-principles predictions of battery voltages of LixCoO2/Li cells. 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.

Original languageEnglish (US)
Pages (from-to)77-88
Number of pages12
JournalMaterials Research Society Symposium - Proceedings
StatePublished - Jan 1 1998
EventProceedings of the 1998 MRS Fall Symposium - Boston, MA, USA
Duration: Dec 1 1997Dec 5 1997

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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