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Electronic Structure and Charge State of Oxygen Vacancies in Perfect ZrO 2 Crystals
Author(s) -
Sobolev A. B.,
Varaksin A. N.,
Keda O. A.,
Khaimenov A. P.
Publication year - 1990
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221620113
Subject(s) - perfect crystal , cluster (spacecraft) , crystal (programming language) , electronic structure , crystal structure , oxygen , vacancy defect , materials science , charge (physics) , atomic physics , crystallography , electron , band gap , molecular physics , chemical physics , condensed matter physics , chemistry , physics , quantum mechanics , optoelectronics , computer science , programming language
Calculations are given for clusters, modeling the electronic structure of the oxygen vacancies in ZrO 2 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 ZrO 2 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.