Electronic structure and optical properties of Zirconia

Abstract

The effects of substitutional impurities and oxygen vacancies on the electronic structure and optical properties of cubic zirconia were studied using band-structure calculations. It is shown that oxygen vacancies produce additional states near the Fermi level, whereas impurity atoms make an insignificant contribution to the states in the valence band and at the bottom of the conduction band, and their effect has a predominantly electrostatic character. The mechanisms of the stabilization of the high-temperature ZrO₂ polymorphs are elucidated. The calculation results agree well with x-ray photoelectron spectroscopy and optical data.

Original language	English
Pages (from-to)	38-42
Number of pages	5
Journal	Inorganic Materials
Volume	36
Issue number	1
DOIs	https://doi.org/10.1007/BF02758377
Publication status	Published - 2000
Externally published	Yes

ASJC Scopus subject areas

Chemical Engineering(all)
Inorganic Chemistry
Metals and Alloys
Materials Chemistry

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title = "Electronic structure and optical properties of Zirconia",

abstract = "The effects of substitutional impurities and oxygen vacancies on the electronic structure and optical properties of cubic zirconia were studied using band-structure calculations. It is shown that oxygen vacancies produce additional states near the Fermi level, whereas impurity atoms make an insignificant contribution to the states in the valence band and at the bottom of the conduction band, and their effect has a predominantly electrostatic character. The mechanisms of the stabilization of the high-temperature ZrO2 polymorphs are elucidated. The calculation results agree well with x-ray photoelectron spectroscopy and optical data.",

author = "Kul'kova, {S. E.} and Muryzhnikova, {O. N.}",

note = "Funding Information: We are grateful to V.E. Egorushkin and I.I. Naumov for helpful discussions. This work was supported by the International Science Foundation, grant no. A97-648. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.",

year = "2000",

doi = "10.1007/BF02758377",

language = "English",

volume = "36",

pages = "38--42",

journal = "Inorganic Materials",

issn = "0020-1685",

publisher = "Maik Nauka-Interperiodica Publishing",

number = "1",

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T1 - Electronic structure and optical properties of Zirconia

AU - Kul'kova, S. E.

AU - Muryzhnikova, O. N.

N1 - Funding Information: We are grateful to V.E. Egorushkin and I.I. Naumov for helpful discussions. This work was supported by the International Science Foundation, grant no. A97-648. Copyright: Copyright 2017 Elsevier B.V., All rights reserved.

PY - 2000

Y1 - 2000

N2 - The effects of substitutional impurities and oxygen vacancies on the electronic structure and optical properties of cubic zirconia were studied using band-structure calculations. It is shown that oxygen vacancies produce additional states near the Fermi level, whereas impurity atoms make an insignificant contribution to the states in the valence band and at the bottom of the conduction band, and their effect has a predominantly electrostatic character. The mechanisms of the stabilization of the high-temperature ZrO2 polymorphs are elucidated. The calculation results agree well with x-ray photoelectron spectroscopy and optical data.

AB - The effects of substitutional impurities and oxygen vacancies on the electronic structure and optical properties of cubic zirconia were studied using band-structure calculations. It is shown that oxygen vacancies produce additional states near the Fermi level, whereas impurity atoms make an insignificant contribution to the states in the valence band and at the bottom of the conduction band, and their effect has a predominantly electrostatic character. The mechanisms of the stabilization of the high-temperature ZrO2 polymorphs are elucidated. The calculation results agree well with x-ray photoelectron spectroscopy and optical data.

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DO - 10.1007/BF02758377

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JO - Inorganic Materials

JF - Inorganic Materials

SN - 0020-1685

IS - 1

ER -

Electronic structure and optical properties of Zirconia

Abstract

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