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	LaNi_4Co储氢合金电子结构的理论分析(英文)
	李丽 ; 陈人杰 ; 吴锋 ; 陈实 ; 王敬 ; Li Li ; Chen Renjie ; Wu Feng ; Chen Shi ; Wang Jing
	2010-07-19 ; 2010-07-19
关键词	理论分析 电子结构 密度泛函理论 theoretical analysis electronic structure density functional theory TG139.7
其他题名	Theoretical Analysis on Electronic Structure of LaNi_4Co Hydrogen Storage Alloy
中文摘要	基于密度泛函理论并采用总体能量法,对 2c 和 3g 位 Ni 分别被 Co 取代后的 LaNi4Co 储氢合金进行了电子结构分析,计算了 LaNi5 优化几何结构及其结构参数与性质,该方法可为该类合金的结构预测提供理论依据。并对 LaNi4Co 的总体能量和电子态密度进行了分析。根据计算结果,分析了 LaNi4Co 的电子结构,及 Co 取代前后合金中电子结构的变化。; The electronic structure analysis of LaNi4Co hydrogen-storage alloy, in which Co substituted for Ni at 2c and 3g sites, have been done in this paper by adopting the method of total energy based on the Density Functional Theory (DFT). The geometry structure of LaNi5 was optimized and the parameters and properties of the structure were calculated. This method provides a theoretical approach for the structure prediction of hydrogen-storage alloy. Total energy and electronic density of states of LaNi4Co were carried out. The electronic structure of LaNi4Co and the change of the electronic structure due to the Co-substitution in LaNi5 alloy were analyzed from the calculated results.; Special Funds for Major State Basic Research “973”Project of China (2002CB211800); “863”Project(2005AA501620)
语种	英语 ; 英语
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/77788]
专题	清华大学
推荐引用方式 GB/T 7714	李丽,陈人杰,吴锋,等. LaNi_4Co储氢合金电子结构的理论分析(英文)[J],2010, 2010.
APA	李丽.,陈人杰.,吴锋.,陈实.,王敬.,...&Wang Jing.(2010).LaNi_4Co储氢合金电子结构的理论分析(英文)..
MLA	李丽,et al."LaNi_4Co储氢合金电子结构的理论分析(英文)".(2010).

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