Electron and positron characteristics of group IV metal dihydrides

Self-consistent calculations of the electronic structure of TiH2, ZrH2 and HfM(2) were performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure of nonstoichiometric ZrH1.75 was calculated as well. The effect of a hydrogen vacancy on the electron characteristics of zirconium dihydride was analyzed. The positron states, lifetime and the contributions of electron states to the electron-positron annihilation (EPA) processes were calculated in low positron density approximation. The results obtained are in satisfactory agreement with the experimental and other theoretical data. Copyright (C) 1996 Published by Elsevier Science Ltd on behalf of International Association for Hydrogen Energy.