有色金属科学与工程2018，Vol.9Issue(2)：41-46,6.DOI:10.13264/j.cnki.ysjskx.2018.02.008
Ti掺杂LiNiO2第一性原理研究
On the first principles of Ti-doped LiNiO2
摘要
Abstract
Based on density functional theory, the first principles supersoft pseudopotential plane wave method is used to optimize the geometry structure of Ti doped LiNiO2,and calculate its crystal structure,atomic layout, density of states, energy band structure and electronic structure. The results show that Ti doped with LiNiO2 decreases the energy and structure of the system, and makes the ratio of C and c/a increased. The spacing between layers increases, which is favorable for Li +deintercalation and migration, thereby improving its electrochemical performance. Meanwhile, doping Ti affects the arrangement of electrons around O and Ni, making the peripheral O-Ni bond grow,weakening the interaction between O and Ni.O-Ti is close to the O-Ni bond, suppressing the distortion of the eight surface due to Jahn-Teller effect, enhancing the structural stability and improving the cycling performance. Ti doping also decreases the energy of band gap, energy gap and electron transition. At the same time, Li exists in the material in ionic form, which is conducive to the deembedding and diffusion,and enhance the conductivity.关键词
LiNiO2/第一性原理/钛掺杂/态密度/电子结构/能带结构Key words
LiNiO2/first-principle/Ti-doping/density of states/electronic structure/band structure分类
化学化工引用本文复制引用
邱世涛,李之峰,钟盛文,程波明,李婷婷..Ti掺杂LiNiO2第一性原理研究[J].有色金属科学与工程,2018,9(2):41-46,6.基金项目
国家自然科学基金资助项目(51372104) （51372104）
江西省科技计划项目(20151BBE50106) （20151BBE50106）
