Journal
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
Volume 19, Issue 1, Pages 182-186Publisher
ELSEVIER
DOI: 10.1016/S1003-6326(08)60249-6
Keywords
dilithium cobalt orthosilicate; Na-substitution; structural properties; electronic structures
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Funding
- National Basic Research Program of China [2007CB209702]
- National Natural Science Foundation of China [10774124, 20473068]
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Na-substituted dilithium orthosilicate Li2CoSiO4 was investigated by performing density functional theory calculations within the GGA+U framework. The effects of Na-substitution on the electronic structures and structural properties of Li2CoSiO4 were presented. The results show that the Na-substitution on Li sites in Li2CoSiO4 induces a lowering of the conduction bands and a narrowing of the band gap, which could be helpful for enhancing the electronic conductivity. On the other hand, the Na-substitution on the Li ions in Li2CoSiO4 leads to the expansion of interlayer space of the adjacent corrugated layers. This lattice expansion effect would benefit the Li ion diffusion.
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