Electronic structure characteristics of hydride defects of titanium and zirconium dihydrides

Author

Imas, O.N.

Author_Institution

TPU, Tomsk, Russia

fYear

2005

fDate

26 June-2 July 2005

Firstpage

156

Lastpage

158

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 nonstoichiometric 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.

Keywords

SCF calculations; band structure; electronic structure; linear muffin-tin orbital method; stoichiometry; titanium compounds; vacancies (crystal); zirconium compounds; TiH_1.5; ZrH_1.5; atomic sphere approximation; band structure; cubic phase; electronic structure characteristics; group IV-metal dihydrides; hydride defects; hydrogen vacancy; linear muffin-tin orbital method; nonstoichiometric TiH_1.5; nonstoichiometric ZrH_1.5; phase transition; self-consistent calculations; tetragonal distortion; tetragonal phase; titanium dihydrides; zirconium dihydrides; Eigenvalues and eigenfunctions; Electronic equipment testing; Electrons; FCC; Hydrogen; Lattices; Orbital calculations; Phase distortion; Titanium; Zirconium;

fLanguage

English

Publisher

ieee

Conference_Titel

Science and Technology, 2005. KORUS 2005. Proceedings. The 9th Russian-Korean International Symposium on

Print_ISBN

0-7803-8943-3

Type

conf

DOI

10.1109/KORUS.2005.1507671

Filename

1507671