Title :
Electronic structure characteristics of hydride defects of titanium and zirconium dihydrides
Author_Institution :
TPU, Tomsk, Russia
fDate :
26 June-2 July 2005
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 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.
Keywords :
SCF calculations; band structure; electronic structure; linear muffin-tin orbital method; stoichiometry; titanium compounds; vacancies (crystal); zirconium compounds; TiH1.5; ZrH1.5; atomic sphere approximation; band structure; cubic phase; electronic structure characteristics; group IV-metal dihydrides; hydride defects; hydrogen vacancy; linear muffin-tin orbital method; nonstoichiometric TiH1.5; nonstoichiometric ZrH1.5; 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;
Conference_Titel :
Science and Technology, 2005. KORUS 2005. Proceedings. The 9th Russian-Korean International Symposium on
Print_ISBN :
0-7803-8943-3
DOI :
10.1109/KORUS.2005.1507671
