Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO

Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than th...
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Autor*in:	Oba, Fumiyasu [verfasserIn] Adachi, Hirohiko Tanaka, Isao

Format:	Artikel
Sprache:	Englisch

Erschienen:	2000

Systematik:	VA 5350

Anmerkung:	© The Materials Research Society 2000

Übergeordnetes Werk:	Enthalten in: Journal of materials research - Springer International Publishing, 1986, 15(2000), 10 vom: 01. Okt., Seite 2167-2175
Übergeordnetes Werk:	volume:15 ; year:2000 ; number:10 ; day:01 ; month:10 ; pages:2167-2175

Links:	Volltext

DOI / URN:	10.1557/JMR.2000.0312

Katalog-ID:	OLC2123253677

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allfields_unstemmed	10.1557/JMR.2000.0312 doi (DE-627)OLC2123253677 (DE-He213)JMR.2000.0312-p DE-627 ger DE-627 rakwb eng 670 VZ VA 5350 VZ rvk Oba, Fumiyasu verfasserin aut Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO 2000 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © The Materials Research Society 2000 Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. Adachi, Hirohiko aut Tanaka, Isao aut Enthalten in Journal of materials research Springer International Publishing, 1986 15(2000), 10 vom: 01. Okt., Seite 2167-2175 (DE-627)129206288 (DE-600)54876-5 (DE-576)01445744X 0884-2914 nnns volume:15 year:2000 number:10 day:01 month:10 pages:2167-2175 https://doi.org/10.1557/JMR.2000.0312 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC GBV_ILN_21 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_30 GBV_ILN_31 GBV_ILN_70 GBV_ILN_130 GBV_ILN_602 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2010 GBV_ILN_2020 GBV_ILN_4126 GBV_ILN_4155 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4319 GBV_ILN_4323 VA 5350 AR 15 2000 10 01 10 2167-2175
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allfieldsSound	10.1557/JMR.2000.0312 doi (DE-627)OLC2123253677 (DE-He213)JMR.2000.0312-p DE-627 ger DE-627 rakwb eng 670 VZ VA 5350 VZ rvk Oba, Fumiyasu verfasserin aut Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO 2000 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © The Materials Research Society 2000 Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. Adachi, Hirohiko aut Tanaka, Isao aut Enthalten in Journal of materials research Springer International Publishing, 1986 15(2000), 10 vom: 01. Okt., Seite 2167-2175 (DE-627)129206288 (DE-600)54876-5 (DE-576)01445744X 0884-2914 nnns volume:15 year:2000 number:10 day:01 month:10 pages:2167-2175 https://doi.org/10.1557/JMR.2000.0312 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC GBV_ILN_21 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_30 GBV_ILN_31 GBV_ILN_70 GBV_ILN_130 GBV_ILN_602 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2010 GBV_ILN_2020 GBV_ILN_4126 GBV_ILN_4155 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4319 GBV_ILN_4323 VA 5350 AR 15 2000 10 01 10 2167-2175
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title_sort	energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of zno
title_auth	Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO
abstract	Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. © The Materials Research Society 2000
abstractGer	Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. © The Materials Research Society 2000
abstract_unstemmed	Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. © The Materials Research Society 2000
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container_issue	10
title_short	Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO
url	https://doi.org/10.1557/JMR.2000.0312
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author2	Adachi, Hirohiko Tanaka, Isao
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doi_str	10.1557/JMR.2000.0312
up_date	2024-07-03T17:13:56.252Z
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