First-principles investigation of phase stability inLixCoO2

1998-8-1
Van der Ven, A.
Aydınol, Mehmet Kadri
Ceder, G.
Kresse, G.
Hafner, J.
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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.
Total-energy calculations, Brillouin-zone integrations, Wave basis-set, Lithium intercalation, Electronic-structure, Ab-initio, Li-batteries, Oxides, System
https://hdl.handle.net/11511/28377
Physical Review B
Department of Metallurgical and Materials Engineering, Article

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Citation Formats
A. Van der Ven, M. K. Aydınol, G. Ceder, G. Kresse, and J. Hafner, “First-principles investigation of phase stability inLixCoO2,” Physical Review B, pp. 2975–2987, 1998, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/28377.
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