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 language | English |
---|---|
Pages (from-to) | 1169-1172 |
Number of pages | 4 |
Journal | Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering |
Volume | 36 |
Issue number | 7 |
Publication status | Published - Jul 2007 |
Keywords
- Density functional theory
- Electronic structure
- Theoretical analysis