Electronic structure and stability of Li1+xMn2-xO4 spinels

被引：9

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 | 2000年 / 10卷 / 06期

关键词：

D O I：

10.1039/a908746j

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：

Trends in the electronic structure of the spinel-type manganese oxide Li1 + xMn2 - xO4, 0 less than or equal to x less than or equal to 1/4, are studied using the LMTO-ASA method. The stability of the system is discussed in terms of composition (x) and the position of lithium in the structure; the influence of the latter on the total valence energy and the density-of-states (DOS) is also probed systematically. The "extra" lithium atoms are shown to prefer the octahedral 16d position for x < 2/16, and the octahedral 16c position for higher degrees of substitution. The open-circuit voltage reaches a maximum for x = 1/16.

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页码：1437 / 1441

页数：5

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