Issue 6, 2000

Abstract

Trends in the electronic structure of the spinel-type manganese oxide Li1 + xMn2 − xO4, 0 ≤ x ≤ 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.

Article information

Article type
Paper
Submitted
03 Nov 1999
Accepted
17 Mar 2000
First published
04 May 2000

J. Mater. Chem., 2000,10, 1437-1441

Electronic structure and stability of Li1 + xMn2 − xO4 spinels

H. Berg, K. Göransson, B. Noläng and J. O. Thomas, J. Mater. Chem., 2000, 10, 1437 DOI: 10.1039/A908746J

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