Lithium site preference and electronic structure of Li4V3O8

被引：18
|
作者：
Benedek, R [1 ]
Thackeray, MM [1 ]
Yang, LH [1 ]
机构：
[1] LAWRENCE LIVERMORE NATL LAB,CONDENSED MATTER PHYS DIV,LIVERMORE,CA 94551
来源：
PHYSICAL REVIEW B | 1997年 / 56卷 / 17期
关键词：
D O I：
10.1103/PhysRevB.56.10707
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The atomic configuration in the monoclinic vanadate Li4V3O8 is calculated based on local-density-functional theory, using plane-wave pseudopotential methods. Only three of the four Li sites in this compound per formula unit have been identified from x-ray-diffraction experiments. Our calculations confirm the occupancy of those three sites, as well as predict the location of the fourth. Unlike the more studied vanadate V2O5, L1+xV3O8 does not show a split conduction band. [S0163-1829(97)02142-5].
引用
收藏
页码：10707 / 10710
页数：4
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