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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics