期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 37, 页码 13095-13100出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp41905j
关键词
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资金
- Inamori foundation
- Institute of Ceramics Research and Education, NITECH
The global minimum structures for LixCoO2 compositions where 0 <= x <= 1 were probed by using a hybrid evolutionary algorithm with an underlying ab initio structural relaxation scheme. The method successfully predicted experimentally observed variants of layered configurations at various degrees of lithiation and the spinel (Fd (3) over barm) phase at x = 1/2. New low-energy non-layered host structures at x < 1/2 were also revealed. These structures can be formed from the usual layered configuration through coherent stacking faults along the c-axis and the migration of Co ions into the Li-poor intercalation layer.
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