Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides

被引：1250

作者：

Aydinol, MK ^{[1
]}

Kohan, AF ^{[1
]}

Ceder, G ^{[1
]}

Cho, K ^{[1
]}

Joannopoulos, J ^{[1
]}

机构：

[1] MIT, DEPT PHYS, CAMBRIDGE, MA 02139 USA

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.56.1354

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A study of the average voltage to intercalate lithium in various metal oxides is presented. By combining the ab initio pseudopotential method with basic thermodynamics the average intercalation voltage can be predicted without the need for experimental data. This procedure is used to systematically study the effect of metal chemistry, anion chemistry, and structure. It is found that Li is fully ionized in the intercalated compounds with its charge transferred to the anion and to the metal. The substantial charge transfer to the anion is responsible for the large voltage difference between oxides, sulfides, and selenides. Ionic relaxation, as a result of Li intercalation, causes nonrigid-band effects in the density of states of these materials. Suggestions for compounds that may have a substantially larger voltage than currently used materials are also presented.

引用

页码：1354 / 1365

页数：12

共 65 条

[1] CoO2, the end member of the LixCoO2 solid solution [J].