On First Principles of the Electronic Structure of Spinel LiMn2O4

AN Yong-liang; YU Ze-min; LIANG Hui-yan; PAN Guan-jun

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On First Principles of the Electronic Structure of Spinel LiMn2O4

更新时间：2026-07-10

- On First Principles of the Electronic Structure of Spinel LiMn2O4
- Vol. 14, Issue 5, Pages: 8-11(2009)
- 作者机构：
  
  1. 哈尔滨理工大学材料科学与工程学院
  2. 哈尔滨工业大学材料科学与工程学院
- 作者简介：
- 基金信息：
- DOI：
  CLC： TN304.01
- Published：2009
- 稿件说明：
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AN Yong-liang, YU Ze-min, LIANG Hui-yan, et al. On First Principles of the Electronic Structure of Spinel LiMn2O4[J]. 2009, 14(5): 8-11.
DOI：

AN Yong-liang, YU Ze-min, LIANG Hui-yan, et al. On First Principles of the Electronic Structure of Spinel LiMn2O4[J]. 2009, 14(5): 8-11. DOI：

摘要

基于密度泛函理论(Density Functional Theory

DFT)的第一性原理(First Principles)

应用超软赝势平面波法(Ultra-soft Pseudo-potential Plane-Wave

UPPW)对能带结构、总态密度和分态密度进行了研究

并计算了LiMn2O4晶体的原胞总能量.计算结果表明

锂离子电池正极材料LiMn2O4晶体是一种直接能隙半导体

是Li离子的良导体

较适合做锂离子电池的正极材料.在LiMn2O4晶体中

由于Mn的3d电子轨道和O的2p电子轨道重叠较强

Mn-O键相互作用较强

为主要成键区域

在充放电循环过程中具有较好的稳定性

Li较容易失去电子以离子状态存在.

Abstract

Band structures and densities of states on LiMn2O4 has been investigated by first-principles calculations with ultra-soft pseudo-potentials plane-wave method based on the density functional theory and the total energy of primitive cell of LiMn2O4 was calculated.The calculational results indicated that the cathode material for lithium-ion battery is a direct-gap semiconductor

which is a good conductor for Li ions.In LiMn2O4 crystal

O-2p orbits and Mn-3d orbits are strongly overlapped so the interaction of Mn...

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