Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $
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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An e...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Perevalov, T. V. [verfasserIn] |
|---|
| Format: |
Artikel |
|---|---|
| Sprache: |
Englisch |
| Erschienen: |
2018 |
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| Anmerkung: |
© Pleiades Publishing, Ltd. 2018 |
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| Übergeordnetes Werk: |
Enthalten in: Physics of the solid state - Pleiades Publishing, 1993, 60(2018), 3 vom: März, Seite 423-427 |
|---|---|
| Übergeordnetes Werk: |
volume:60 ; year:2018 ; number:3 ; month:03 ; pages:423-427 |
| Links: |
|---|
| DOI / URN: |
10.1134/S106378341803023X |
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OLC2040751009 |
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| 520 | |a 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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. | ||
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10.1134/S106378341803023X doi (DE-627)OLC2040751009 (DE-He213)S106378341803023X-p DE-627 ger DE-627 rakwb eng 530 VZ Perevalov, T. V. verfasserin aut Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $ 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2018 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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. Enthalten in Physics of the solid state Pleiades Publishing, 1993 60(2018), 3 vom: März, Seite 423-427 (DE-627)16567332X (DE-600)1159011-7 (DE-576)038490706 1063-7834 nnns volume:60 year:2018 number:3 month:03 pages:423-427 https://doi.org/10.1134/S106378341803023X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 60 2018 3 03 423-427 |
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10.1134/S106378341803023X doi (DE-627)OLC2040751009 (DE-He213)S106378341803023X-p DE-627 ger DE-627 rakwb eng 530 VZ Perevalov, T. V. verfasserin aut Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $ 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2018 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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. Enthalten in Physics of the solid state Pleiades Publishing, 1993 60(2018), 3 vom: März, Seite 423-427 (DE-627)16567332X (DE-600)1159011-7 (DE-576)038490706 1063-7834 nnns volume:60 year:2018 number:3 month:03 pages:423-427 https://doi.org/10.1134/S106378341803023X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 60 2018 3 03 423-427 |
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10.1134/S106378341803023X doi (DE-627)OLC2040751009 (DE-He213)S106378341803023X-p DE-627 ger DE-627 rakwb eng 530 VZ Perevalov, T. V. verfasserin aut Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $ 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2018 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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. Enthalten in Physics of the solid state Pleiades Publishing, 1993 60(2018), 3 vom: März, Seite 423-427 (DE-627)16567332X (DE-600)1159011-7 (DE-576)038490706 1063-7834 nnns volume:60 year:2018 number:3 month:03 pages:423-427 https://doi.org/10.1134/S106378341803023X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 60 2018 3 03 423-427 |
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10.1134/S106378341803023X doi (DE-627)OLC2040751009 (DE-He213)S106378341803023X-p DE-627 ger DE-627 rakwb eng 530 VZ Perevalov, T. V. verfasserin aut Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $ 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2018 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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. Enthalten in Physics of the solid state Pleiades Publishing, 1993 60(2018), 3 vom: März, Seite 423-427 (DE-627)16567332X (DE-600)1159011-7 (DE-576)038490706 1063-7834 nnns volume:60 year:2018 number:3 month:03 pages:423-427 https://doi.org/10.1134/S106378341803023X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 60 2018 3 03 423-427 |
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10.1134/S106378341803023X doi (DE-627)OLC2040751009 (DE-He213)S106378341803023X-p DE-627 ger DE-627 rakwb eng 530 VZ Perevalov, T. V. verfasserin aut Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $ 2018 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2018 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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. Enthalten in Physics of the solid state Pleiades Publishing, 1993 60(2018), 3 vom: März, Seite 423-427 (DE-627)16567332X (DE-600)1159011-7 (DE-576)038490706 1063-7834 nnns volume:60 year:2018 number:3 month:03 pages:423-427 https://doi.org/10.1134/S106378341803023X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 60 2018 3 03 423-427 |
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Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $ |
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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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. © Pleiades Publishing, Ltd. 2018 |
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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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. © Pleiades Publishing, Ltd. 2018 |
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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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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. © Pleiades Publishing, Ltd. 2018 |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">OLC2040751009</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230504111632.0</controlfield><controlfield tag="007">tu</controlfield><controlfield tag="008">200820s2018 xx ||||| 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1134/S106378341803023X</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)OLC2040751009</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-He213)S106378341803023X-p</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">530</subfield><subfield code="q">VZ</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Perevalov, T. V.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in $ ZrO_{2} $</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2018</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">ohne Hilfsmittel zu benutzen</subfield><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Band</subfield><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© Pleiades Publishing, Ltd. 2018</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">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 $ ZrO_{2} $ may act as both an electron trap and a hole one. An electron added to the $ ZrO_{2} $ 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.</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Physics of the solid state</subfield><subfield code="d">Pleiades Publishing, 1993</subfield><subfield code="g">60(2018), 3 vom: März, Seite 423-427</subfield><subfield code="w">(DE-627)16567332X</subfield><subfield code="w">(DE-600)1159011-7</subfield><subfield code="w">(DE-576)038490706</subfield><subfield code="x">1063-7834</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:60</subfield><subfield code="g">year:2018</subfield><subfield code="g">number:3</subfield><subfield code="g">month:03</subfield><subfield code="g">pages:423-427</subfield></datafield><datafield tag="856" ind1="4" ind2="1"><subfield code="u">https://doi.org/10.1134/S106378341803023X</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_OLC</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">60</subfield><subfield code="j">2018</subfield><subfield code="e">3</subfield><subfield code="c">03</subfield><subfield code="h">423-427</subfield></datafield></record></collection>
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