Abstract
Self-consistent calculations of the electronic structure of zirconium dihydride are performed in the cubic and the tetragonal phases by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 is calculated as well. The effect of the tetragonal distortion and the hydrogen vacancies on the electronic structure and the phase transition in the group IV-metal dihydrides is discussed. It is shown that a satisfactory agreement with the experimental photoelectron spectra is achieved.
Original language | English |
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Pages (from-to) | 207-215 |
Number of pages | 9 |
Journal | International Journal of Hydrogen Energy |
Volume | 24 |
Issue number | 2 |
DOIs | |
Publication status | Published - 1 Mar 1999 |
Externally published | Yes |
Event | Proceedings of the 1997 5th International Conference of Hydrogen Materials Science and Chemistry of Metal Hydrides, ICHMS-97 - Katsiveli, Yalta, UKR Duration: 2 Sep 1997 → 8 Sep 1997 |
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Condensed Matter Physics
- Energy Engineering and Power Technology