Electronic structure and lattice stability in the dihydrides of titanium, zirconium, and hafnium

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

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

A self-consistent linear MT-orbital method in the atomic sphere approximation (LMTO-ASA) is used to calculate the electronic structure of the dihydrides of the group IV metals in their cubic and tetragonal phases. The effect of tetragonal deformation and hydrogen vacancies on the electronic characteristics is studied. Satisfactory agreement is obtained with experimental data of photoelectron spectra. The nature of the instability in the high-temperature cubic phase is discussed.

Original languageEnglish
Pages (from-to)1763-1770
Number of pages8
JournalPhysics of the Solid State
Volume41
Issue number11
DOIs
Publication statusPublished - Nov 1999
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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