中文摘要：

代替 Na 的 dilithium orthosilicate Li2CoSiO4 被执行密度调查在 GGA+U 框架以内的功能的理论计算。电子结构和 Li2CoSiO4 的结构的性质上的 Na 替换的效果被介绍。结果证明在 Li2CoSiO4 的李地点上的 Na 替换导致一降低传导乐队并且一变窄乐队差距，它能对提高电子传导性有用。在另一方面，在 Li2CoSiO4 的李离子上的 Na 替换导致邻近的弄皱的层的夹层空间的扩大。这格子扩大效果将有益于李离子散开。

英文摘要：

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.