Abstract
We have developed an embedded cluster method for the calculation of the electronic structure and properties of point defects in cubic ZrO2 nanocrystallites. The accuracy of the method is tested through a detailed comparison of the atomic and electronic structures of the perfect lattice and defect properties with the results of periodic calculations. The optical absorption and magnetic properties of oxygen vacancies with charge states ranging from +2 parallel to e parallel to to -2 parallel to e parallel to are calculated. Furthermore, the method can be used to study the magnetic, optical, photoluminescence, chemical, and other properties of pure and doped ZrO2 powders and their mixtures with other materials.
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