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

A self-consistent linear MT-orbital method in the atomic sphere approximati on (LMTO-ASA) is used to calculate the electronic structure of the dihydrid es of the group IV metals in their cubic and tetragonal phases. The effect of tetragonal deformation and hydrogen vacancies on the electronic characte ristics is studied. Satisfactory agreement is obtained with experimental da ta of photoelectron spectra. The nature of the instability in the high-temp erature cubic phase is discussed. (C) 1999 American Institute of Physics. [ S1063-7834(99)00311-1].