First-principles investigation of phase stability in LixCoO2
First-principles investigation of phase stability in LixCoO2
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DOI：
10.1103/physrevb.58.2975
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发表时间：
1998-08-01
影响因子：
3.7
通讯作者：
Hafner, J
中科院分区：
文献类型：
--
作者：
Van der Ven, A;Aydinol, MK;Hafner, J
在这项工作中，LixCoO 2的相图计算从第一性原理x范围从0到1。计算结果表明，Li在x=1/2时有有序化的趋势，这与实验[J.N. Reimers和J.R. Dahn，J.电化学秒139，2091：1992）]。在低Li浓度下，我们发现一个阶段化合物是稳定的，其中Li离子选择性地分离到每一个其他的Li平面，留下剩余的Li平面空缺。我们没有发现在高Li浓度下观察到的两相区，并推测该两相区是由浓度略低于x =1时发生的金属-绝缘体转变引起的。
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.