Band structure of cubic ZrO2containing oxygen vacancies and calcium ions
- 13 February 1995
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 7 (7) , 1273-1282
- https://doi.org/10.1088/0953-8984/7/7/008
Abstract
The theoretical analysis of the electronic structure of ZrO2 containing oxygen vacancies and calcium ions is carried out. The electronic band-structure calculations for zirconium dioxide in the cubic fluorite structure containing oxygen vacancies and calcium ions are made according to the LMTO method. The values of the total and partial densities of states are calculated. The results are used for the analysis of charge transfer between the components. Mainly an ionic character of bonding for all systems investigated is found.Keywords
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