Theoretical analysis on electronic structure of LaNi4Co hydrogen storage alloy

Li Li*, Renjie Chen, Feng Wu, Shi Chen, Jing Wang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

The electronic structure analysis of LaNi4Co hydrogen-storage alloy, in which Co substituted for Ni at 2 c and 3 g 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.

Original languageEnglish
Pages (from-to)1169-1172
Number of pages4
JournalXiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
Volume36
Issue number7
Publication statusPublished - Jul 2007

Keywords

  • Density functional theory
  • Electronic structure
  • Theoretical analysis

Fingerprint

Dive into the research topics of 'Theoretical analysis on electronic structure of LaNi4Co hydrogen storage alloy'. Together they form a unique fingerprint.

Cite this