Electronic Structure and Charge State of Oxygen Vacancies in Perfect ZrO 2  Crystals | Zendy

Sobolev A. B. | Zendy; Varaksin A. N. | Zendy; Keda O. A. | Zendy; Khaimenov A. P. | Zendy

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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.

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