Abstract
AbstractCalculations are given for clusters, modeling the electronic structure of the oxygen vacancies in ZrO2 crystals by means of the self‐consistent scattered waves method. The crystalline cluster model is used for the description of the properties of a perfect crystal, while the properties of a defect are described by the embedded cluster model. Forming of vacancies in a ZrO2 perfect crystal is shown to result in trapping of one or two electrons on a vacancy and forming of F+‐ and F‐centers with local states in the perfect crystal energy gap. The characteristics obtained of the electronic structure of F+‐ and F‐centers are in satisfactory accord with the known experimental data.
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