有色金属科学与工程2016，Vol.7Issue(4)：45-49,5.DOI:10.13264/j.cnki.ysjskx.2016.04.008
锂离子电池正极材料LixNi0.5Mn0.5O2电子结构的第一性原理研究
First principles study on electronic structure of Li xNi0.5Mn0.5O2 cathode material for lithium ion batteries
摘要
Abstract
The geometries of LixNi0.5Mn0.5O2 was optimized by density functional theory (DFT) plane-wave ultrasoft-pseudopotential method, and then the corresponding electronic structure and average intercalation-Li voltage were calculated. The results indicate that when x=1, the d orbital electron of Ni, Mn and part of O2p near the fermi surface are electronic contributors; O2p and Ni (Mn) 3d orbials form strong covalent bonds. The bond length of Ni-O is similar to that of Mn-O, which inhibits the distorting of M-O octahedron. LiNi 0.5Mn0.5O2 is not only a good electric conductor but also owns stable structure. Li exists in layer material mainly in the state of Li+, which is conducive to deintercalation and diffusion. The electrical conductivity gradually becomes poor with the deintercalation of Li-ion and the increase of band gap.关键词
LiNi0.5Mn0.5O2/平均嵌锂电压/态密度/电子结构/能带结构Key words
LiNi0.5Mn0.5O2/the average intercalation-Li voltage/density of states/electronic structure/band structure分类
信息技术与安全科学引用本文复制引用
罗垂意,李之锋,彭弯弯,钟盛文,郭进康,赖江洪,吕庆文..锂离子电池正极材料LixNi0.5Mn0.5O2电子结构的第一性原理研究[J].有色金属科学与工程,2016,7(4):45-49,5.基金项目
国家自然科学基金资助项目（51372104）；江西省对外科技合作项目 （）
