First-principles investigation of phase stability inLixCoO2

Van der Ven, A.
Aydınol, Mehmet Kadri
Ceder, G.
Kresse, G.
Hafner, J.
In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x=1/2 in agreement with experiment [J. N. Reimers and J. R. Dahn, J. Electrochem. Sec. 139, 2091 :1992)]. At low Li concentration, we find that a staged compound is stable in which the Li ions selectively segregate to every other Li plane leaving the remaining Li planes vacant. We do not find the two-phase region observed at high Li concentration and speculate that this two-phase region is caused by the metal-insulator transition that occurs at concentrations slightly below x =1.
Citation Formats
A. Van der Ven, M. K. Aydınol, G. Ceder, G. Kresse, and J. Hafner, “First-principles investigation of phase stability inLixCoO2,” pp. 2975–2987, 1998, Accessed: 00, 2020. [Online]. Available: