Role of electronic structure in the susceptibility of metastable transition-metal oxide structures to transformation

被引：326

作者：

Reed, J ^{[1
]}

Ceder, G ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

CHEMICAL REVIEWS | 2004年 / 104卷 / 10期

关键词：

D O I：

10.1021/cr020733x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ability to resist phase transformation can have an important impact on the overall performance of a Li-insertion compound used as an electrode material in a Li rechargeable battery. This review focuses on the role of electronic structure in determining the site preference and mobility of 3D transition-metal ions in an oxide and how these factors in turn affect the resistance of metastable 3D transition-metal oxides against transformation. For demonstration purposes, the transformation of the layered α-NaFeO//2 structure to spinel is considered to illustrate the influence of electronic structure on the transformation kinetics of 3D transition-metal oxides.

引用

页码：4513 / 4533

页数：21

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[41] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].