| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1625899 | Journal of Alloys and Compounds | 2007 | 4 Pages |
Abstract
The structural phase stability of NaBeH3, NaMgH3, and Ca(BH4)2 has been investigated using density-functional projector-augmented-wave method within the generalized-gradient approximation. Among the various structural arrangements used as inputs for the structural optimization calculations, the experimentally known frameworks are successfully reproduced for NaMgH3 and the positional and unit-cell parameters are found to be in good agreement with the experimental finding. The crystal structure of NaBeH3 and Ca(BH4)2 has been predicted. The electronic density of states reveal that all the considered compounds are wide-band-gap insulators.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
P. Vajeeston, P. Ravindran, H. Fjellvåg,