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

页码：10707 / 10710

页数：4

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