Electronic structure of zirconium dihydride

S. E. Kul'kova, O. N. Muryzhnikova

Research output: Contribution to journalConference articlepeer-review

5 Citations (Scopus)

Abstract

Self-consistent calculations of the electronic structure of zirconium dihydride are performed in the cubic and the tetragonal phases by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of non-stoichiometric ZrH1.75 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. It is shown that a satisfactory agreement with the experimental photoelectron spectra is achieved.

Original languageEnglish
Pages (from-to)207-215
Number of pages9
JournalInternational Journal of Hydrogen Energy
Volume24
Issue number2
DOIs
Publication statusPublished - 1 Mar 1999
Externally publishedYes
EventProceedings of the 1997 5th International Conference of Hydrogen Materials Science and Chemistry of Metal Hydrides, ICHMS-97 - Katsiveli, Yalta, UKR
Duration: 2 Sep 19978 Sep 1997

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

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