The linear method of MT-orbitals is used to perform a self-consistent calculation of the band structure of dioxides of titanium, zirconium, and hafnium. Calculations are performed to determine total and partial densities of state, partial charges, total energy, and optical conductivity. Quasi-free positron states, positron lifetime, and contributions to the process of the annihilation of different electronic states are computed, and a study is made of the effect of oxygen vacancies and substitutional metallic impurities (Y, Mg) on the positron characteristics of cubic zirconium dioxide.
ASJC Scopus subject areas
- Physics and Astronomy(all)