Relationship between compressibility and hydrogen absorption in some Haucke compounds

被引：8

作者：

Crivello, JC ^{[1
]}

Gupta, A ^{[1
]}

机构：

[1] Univ Paris 11, F-91405 Orsay, France

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2005年 / 404卷

关键词：

electronic structure; elastic properties; hydrides; Haucke compounds; hydrogen storage materials;

D O I：

10.1016/j.jallcom.2004.09.079

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：

In this paper, we present the results of ab-initio band structure calculations based on the local approximation of the density functional theory for several hydrogen absorbing AB(5) compounds YNi5, LaNi5, LaCu5, and some substituted compounds such as LaNi4.5Al0.5, LaNi4Al, LaNi4Cu, LaN4.5Si0.5, LaN4.5Ge0.5, and LaN4.5Sn0.5. The calculated bulk moduli obtained by total energy minimizations are in satisfactory agreement with available experimental data. These results are used, in conjunction with electronic features such as band filling and Fermi energy characteristics, to discuss the relationship between compressibilities, electronic structure and H-absorption properties in Haucke compounds. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：565 / 569

页数：5

共 28 条

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