采用第一原理方法研究Al3+掺杂LiMn2O4的电子结构

为了从理论方面研究掺杂Al3 对锂离子电池正极材料LiMn2O4结构及电化学性能的影响,对LiMn2O4中掺杂Al3 的电子结构进行了基于密度泛函理论的第一原理研究,得到了相应的晶格常数、费米能、能带图、态密度图及分态密度图.结果表明,掺杂Al3 后,晶格常数变小,材料结构更加稳定,循环性能更好,有效地抑制了Mn3 发生的Jahn-Teller畸变,掺入Al3 的缺点是使材料的电导率降低.

The first principle investigation of the electronic structure of Al3+ doped LiMn2O4

In order to study the structure and electrochemical performance of Al3 doped LiMn2O4,the electronic structure were investigated by the method of the first principle.The lattice parameter,fermi energy,band structure,DOS,and PDOS were calculated.The results showed that Al3 doping can reduce the lattice parameter,stabilize the crystal structure,and increase the cycle performance,and inhibit the Jahn-Teller deformation of Mn3 effectively,and decrease the material conductivity.