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First-principles study on the local vibrational modes of nitrogen-oxygen defects in silicon
University of Exeter.
University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
School of Natural Science, University of Newcastle upon Tyne.
2007 (English)In: Physica. B, Condensed matter, ISSN 0921-4526, E-ISSN 1873-2135, Vol. 401-402, p. 159-162Article in journal (Refereed) Published
Abstract [en]

In this paper we investigate the interaction of nitrogen and oxygen by means of local density functional theory. While nitrogen-pair-oxygen defects N2-Om have been studied in detail previously, the existence and role of nitrogen-oxygen defects containing only one nitrogen atom (N- On) is still controversial. Motivated by recent infrared absorption measurements, where several new absorption lines were observed, we present first-principles studies on the ground state configuration, binding energy and local vibrational modes of NO and NO2. We suggest that the NO2 defect gives rise to the experimentally observed lines at 1002, 973 and 855 cm-1

Place, publisher, year, edition, pages
2007. Vol. 401-402, p. 159-162
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-4867DOI: 10.1016/j.physb.2007.08.136ISI: 000252041000037Scopus ID: 2-s2.0-36049052337Local ID: 2de3b040-f31a-11df-8b36-000ea68e967bOAI: oai:DiVA.org:ltu-4867DiVA, id: diva2:977741
Note
Validerad; 2007; 20101118 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, Sven

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