期刊
PHYSICAL REVIEW B
卷 82, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.174307
关键词
-
资金
- Department of Energy [DE-FG02-05ER46253]
We present a low-temperature structural model for lithium imide (Li2NH) that is consistent with experimental studies. Using the cluster expansion formalism and density-functional theory, we have identified a low-energy crystal structure for lithium imide with 96 atoms per unit cell. This low-energy structure is consistent with experimental diffraction patterns, and we propose that the symmetry of the structure may be increased at finite temperature due to thermal fluctuations. In addition, our results suggest that lithium motion is relatively facile between octahedral and tetrahedral sites, which may help explain how lithium diffuses through this material.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据