Abstract
Self-consistent calculations of the electronic structure of titanium and zirconium dihydrides are performed in the cubic and the tetragonal phases by the linear muffin-tin orbital method in the atomic sphere approximation. The band structure of non-stoichiometric TiH1.5 and ZrH1.5 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.
Original language | English |
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Title of host publication | Proceedings - 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005 |
Pages | 156-158 |
Number of pages | 3 |
Volume | 1 |
DOIs | |
Publication status | Published - 2005 |
Event | 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005 - Novosibirsk, Russian Federation Duration: 26 Jun 2005 → 2 Jul 2005 |
Other
Other | 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005 |
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Country | Russian Federation |
City | Novosibirsk |
Period | 26.6.05 → 2.7.05 |
ASJC Scopus subject areas
- Engineering(all)