Abstract
Self-consistent calculations of the electronic structure of TiH2, ZrH2 and HfH2 were performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 was calculated as well. The effect of a hydrogen vacancy on the electron characteristics of zirconium dihydride was analyzed. The positron states, lifetime and the contributions of electron states to the electron-positron annihilation (EPA) processes were calculated in low positron density approximation. The results obtained are in satisfactory agreement with the experimental and other theoretical data.
Original language | English |
---|---|
Pages (from-to) | 1041-1047 |
Number of pages | 7 |
Journal | International Journal of Hydrogen Energy |
Volume | 21 |
Issue number | 11-12 SPEC. ISS. |
DOIs | |
Publication status | Published - 1996 |
Externally published | Yes |
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Condensed Matter Physics
- Energy Engineering and Power Technology