Electronic structure and stability of the LixMn2O4 (0 < x <2) system

被引：53

作者：

Berg, H ^{[1
]}

Göransson, K ^{[1
]}

Noläng, B ^{[1
]}

Thomas, JO ^{[1
]}

机构：

[1] Uppsala Univ, Angstrom Lab, SE-75121 Uppsala, Sweden

来源：

JOURNAL OF MATERIALS CHEMISTRY | 1999年 / 9卷 / 11期

关键词：

D O I：

10.1039/a905575d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

LMTO-ASA self-consistent band structure calculations have been performed for the cubic spinel LiMn2O4 and its delithiated and lithiated phases: lambda-MnO2 and Li2Mn2O4. It has been shown that the Jahn-Teller distortion plays a vital role le in the stabilisation of the Li2Mn2O4 phase. The influence on the band structure of different possible positions for the lithium ions is investigated, and the phase transition from cubic to tetragonal symmetry for Li2Mn2O4 discussed. The change in potential associated with the insertion of lithium ions into lambda-MnO2 to form LiMn2O4 and Li2Mn2O4 has been calculated as 1.51 V and 1.16 V, respectively. The lithium atoms are ionised by contributing substantial character to the bonding band. However, the charge transfer is small and the electron density around the lithium ions is higher than in lithium metal.

引用

页码：2813 / 2820

页数：8

共 26 条

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