First-PrinciplesStudiesofStructuralEvolutionsinCathodeMaterialsLiMO2（M=Co,Mn,Ni）

被引：0
|
作者：
孙瑜锋 [1 ,2 ]
龚新高 [1 ,2 ]
杨吉辉 [1 ,2 ]
机构：
[1] Key Laboratory for Computational Physical Sciences (MOE), Department of Physics,Fudan University
[2] Shanghai Qizhi
来源：
Chinese Physics Letters | 2024年 / 41卷 / 10期
关键词：
D O I：
暂无
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
<正>We explore the structural evolutions of stoichiometric LiMO2 using the first-principles calculations combined with the cluster expansion method. We automatically obtain the ground state structures of the stoichiometric LiMO2 by just considering the cation orderings in the quasi rock-salt structures and the following structural relaxations due to both the atomic size mismatches and the Jahn–Teller distortions.
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页码：132 / 139
页数：8
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