Electronic structure characteristics of hydride defects titanium and zirconium dihydrides

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 TiH^1.5 and ZrH_1.5 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	https://doi.org/10.1109/KORUS.2005.1507671
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

ASJC Scopus subject areas

Engineering(all)

Access to Document

10.1109/KORUS.2005.1507671

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Imas, ON 2005, Electronic structure characteristics of hydride defects titanium and zirconium dihydrides. in Proceedings - 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005. vol. 1, 1507671, pp. 156-158, 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005, Novosibirsk, Russian Federation, 26.6.05. https://doi.org/10.1109/KORUS.2005.1507671

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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.",

author = "Imas, {O. N.}",

year = "2005",

doi = "10.1109/KORUS.2005.1507671",

language = "English",

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booktitle = "Proceedings - 9th Russian-Korean International Symposium on Science and Technology, KORUS-2005",

note = "9th Russian-Korean International Symposium on Science and Technology, KORUS-2005 ; Conference date: 26-06-2005 Through 02-07-2005",

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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.

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