Electronic properties of LaNi4.75Sn0.25, LaNi4.5M0.5 (M=Si, Ge, Sn), LaNi4.5Sn0.5H5

被引：21
|
作者：
Crivello, JC [1 ]
Gupta, M [1 ]
机构：
[1] Univ Paris 11, EA 3547, F-91405 Orsay, France
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2003年 / 356卷
关键词：
hydrogen storage materials; AB(5); Sn; intermetallic; electronic band structure;
D O I：
10.1016/S0925-8388(02)01224-0
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：
The effect of Ni substitutions by group IVA (Si, Ge, Sn) s-p elements on the electronic properties of LaNi5 and its hydrides has been studied using ab initio band structure calculations for several substitution rates. The site and angular momentum analysis of the densities of states (DOSs) are used to discuss the factors that affect the electronic structure, the bonding and stability of the substituted intermetallic compounds and their corresponding hydrides. Our results are discussed in light of available experimental data and previous theoretical work. (C) 2002 Elsevier B.V. All rights reserved.
引用
收藏
页码：151 / 155
页数：5
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