First-principles calculations for structural phase transition of LixFeS2

被引：3

作者：

Honda, Atsushi ^{[1
]}

Higai, Shin'ichi ^{[1
]}

Wada, Nobuyuki ^{[1
]}

Sakabe, Yukio ^{[1
]}

机构：

[1] Murata Mfg Co Ltd, Kyoto 6178555, Japan

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2008年 / 69卷 / 5-6期

关键词：

chalcogenides; Ab-initio calculations; crystal structure; phase transitions;

D O I：

10.1016/j.jpcs.2007.10.084

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We investigated the crystal structure of LixFeS2 with varying the amount of Li in the range of 1 < x <= 2 by first-principles theoretical calculations, in order to clarify its structural change and phase stability. We verified the structural phase transition around x = 1.5, which was suggested by experiments. In addition, we proposed the crystal structure of LixFeS2 in 1 <= x <= 1.5 for the first time. Furthermore, the sudden change of the electronic conductivity observed around x = 1.5 is properly explained with the change of the electronic band structure. (c) 2007 Elsevier Ltd. All rights reserved.

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页码：1353 / 1355

页数：3

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