| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1505352 | Solid State Sciences | 2011 | 5 Pages |
Abstract
Deriving the energy–volume equation of state within DFT for CsCaH3 and Cs2CaH4 has allowed predicting significant changes within the ionic behavior of hydrogen. In Cs2CaH4, apical H1 and equatorial H2 are found as less and more ionic respectively as compared to the perovskite hydride. This leads to a larger overall binding both from energy differences and chemical bonding analysis.
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Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
S.F. Matar, M. Nakhl, A.F. Al Alam, M. Zakhour, N. Ouaini,