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.
ASJC Scopus subject areas
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Condensed Matter Physics
- Energy Engineering and Power Technology