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 |
|---|---|
| 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 |
|---|---|
| Country | Russian Federation |
| City | Novosibirsk |
| Period | 26.6.05 → 2.7.05 |
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ASJC Scopus subject areas
- Engineering(all)
Cite this
Electronic structure characteristics of hydride defects titanium and zirconium dihydrides. / Imas, O. N.
Proceedings - 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005. Vol. 1 2005. p. 156-158 1507671.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
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TY - GEN
T1 - Electronic structure characteristics of hydride defects titanium and zirconium dihydrides
AU - Imas, O. N.
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33746106590&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33746106590&partnerID=8YFLogxK
U2 - 10.1109/KORUS.2005.1507671
DO - 10.1109/KORUS.2005.1507671
M3 - Conference contribution
SN - 0780389433
SN - 9780780389434
VL - 1
SP - 156
EP - 158
BT - Proceedings - 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005
ER -