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Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2. / Perevalov, T. V.

In: Physics of the Solid State, Vol. 60, No. 3, 01.03.2018, p. 423-427.

Research output: Contribution to journal › Article › peer-review

Harvard

Perevalov, TV 2018, 'Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2', Physics of the Solid State, vol. 60, no. 3, pp. 423-427. https://doi.org/10.1134/S106378341803023X

APA

Perevalov, T. V. (2018). Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2. Physics of the Solid State, 60(3), 423-427. https://doi.org/10.1134/S106378341803023X

Vancouver

Perevalov TV. Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2. Physics of the Solid State. 2018 Mar 1;60(3):423-427. doi: 10.1134/S106378341803023X

Author

Perevalov, T. V. / Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2. In: Physics of the Solid State. 2018 ; Vol. 60, No. 3. pp. 423-427.

BibTeX

@article{5480361df70a4a25b882e1700b0d27a6,
title = "Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2",
abstract = "Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO2 may act as both an electron trap and a hole one. An electron added to the ZrO2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.",
author = "Perevalov, {T. V.}",
year = "2018",
month = mar,
day = "1",
doi = "10.1134/S106378341803023X",
language = "English",
volume = "60",
pages = "423--427",
journal = "Physics of the Solid State",
issn = "1063-7834",
publisher = "PLEIADES PUBLISHING INC",
number = "3",

}

RIS

TY - JOUR

T1 - Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2

AU - Perevalov, T. V.

PY - 2018/3/1

Y1 - 2018/3/1

N2 - Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO2 may act as both an electron trap and a hole one. An electron added to the ZrO2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.

AB - Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO2 may act as both an electron trap and a hole one. An electron added to the ZrO2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.

UR - http://www.scopus.com/inward/record.url?scp=85044245651&partnerID=8YFLogxK

U2 - 10.1134/S106378341803023X

DO - 10.1134/S106378341803023X

M3 - Article

AN - SCOPUS:85044245651

VL - 60

SP - 423

EP - 427

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 3

ER -

ID: 13121578