采用基于泛函理论的第一性原理,应用超软赝势平面波法对LiMn2 O4以及Ni2+掺杂的LiMn2 O4的能带结构、态密度进行研究.理论计算表明:LiMn2 O4是导体材料,Mn位掺杂Ni2+可以减小LiMn2 O4的能带间隙,缩短Mn-O键长,降低Li-O键能,提高LiMn2 O4的电子电导率以及锂离子的扩散速率.电子态密度分析发现:由于Ni-3d轨道的诱导作用,出现了新的O-2p轨道,Li脱出时获得的电子主要是由费米能级附近O-2p能带提供,因此掺杂Ni2+能提高LiMn2O4的导电性能.相关实验结果表明,掺杂Ni2+的LiMn2 O4具有优良的电化学性能,与理论计算结果非常符合.
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