Hydrogen occupancy in the RNi{sub 4}Mg (R=Y, La, Ce, and Nd) intermetallic compounds and hydrides
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
- Departamento de Fisica y Quimica Teorica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, 04510 Mexico, Distrito Federal (Mexico)
- Departamento de Fisica, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, 04510 Mexico, Distrito Federal (Mexico)
We have investigated the effect of hydrogen on the electronic strtucture of the RNi{sub 4}Mg (R=Y, La, Ce, Pr, and Nd) intermetallics. By means of a two-step approach, the projected plane-wave and linearized plane-waves methods, we studied the hydrogen-insertion energetics on the intermetallic matrix and the H-vacancy formation in the hydride compound. We found that particular interstitial sites in the intermetallics are suitable to allocate hydrogen and form a solid solution. The effect of these interstitials on the electronic structure is discussed. In the other hand, the hydrogen-occupied sites in the hydride are found to be energetically equivalent.
- OSTI ID:
- 21287091
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 16 Vol. 80; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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