Using linearized muffin-tin orbitals, with the atomic spheres corrected for overlap, we have performed a selfconsistent calculation of the electronic structure of the cubic phase of zirconium dihydride. We have calculated the electronic structure of nonstoichiometric ZrH1.75. We have studied the effects of a hydrogen vacancy on the electronic characteristics. Assuming a low positron density, we calculated the positron spectrum, the positron lifetime, and the contributions to electron-positron annihilation of various electronic states. We obtained a reasonably good agreement between our theoretical results and the experimental data.
ASJC Scopus subject areas
- Physics and Astronomy(all)