The electronic and magnetic structures and the thermodynamics of cation distribution in the LiMn2O4 spinel

The electronic and magnetic structures and the inversion thermodynamics of bulk lithium manganese oxide (LiMn2O4) has been investigated using density functional theory (DFT) calculations. The spinel structured LiMn2O4 is a candidate material for the cathode of secondary lithium-ion batteries with good lithium diffusion properties and less toxicity than currently commercialised counterparts. This work involved studying the inversion thermodynamics and the electronic and magnetic properties of the completely normal and fully inverse LiMn2O4. The data described here are ASCII files containing the density of states, atomic charges and spin moments of the extreme cation distributions. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

本研究采用密度泛函理论（Density Functional Theory，DFT）计算方法，对体相锂锰氧化物（LiMn₂O₄）的电子结构、磁结构以及阳离子反位热力学特性展开了探究。尖晶石结构的LiMn₂O₄是二次锂离子电池正极的候选材料，其具备优异的锂扩散性能，且毒性低于当前商业化应用的同类正极材料。本研究针对完全有序型与完全反位型的LiMn₂O₄，探究了其阳离子反位热力学与电子、磁学性质。本数据集所涵盖的数据为ASCII格式文件，包含两种极端阳离子分布构型下的态密度、原子电荷与自旋矩信息。所有计算均通过维也纳从头算模拟包（Vienna Ab-initio Simulation Package，VASP）完成。