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Ab initio calculation of the local vibratory modes of interstitial oxygen 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
1992 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 45, no 19, p. 11321-11323Article in journal (Refereed) Published
Abstract [en]

A local-density-functional cluster method is used to calculate the structure and vibrational modes of interstitial oxygen in silicon. We find Si-O lengths and the Si-O-Si bond angle to be 1.59 Å and 172°, respectively. The asymmetric and symmetric stretch frequencies are 1104 and 554 cm-1 and are close to observed modes at 1136 and 518 cm-1. The effective charge of the upper mode is 3.5e. Isotopic shifts of the modes are also reported. We find that the symmetric stretch mode at 554 cm-1 is independent of the O-isotopic mass in agreement with observation.

Place, publisher, year, edition, pages
1992. Vol. 45, no 19, p. 11321-11323
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-4628DOI: 10.1103/PhysRevB.45.11321ISI: A1992HU79900056PubMedID: 10001059Scopus ID: 2-s2.0-0000111691Local ID: 299e6de0-1abe-11dd-8c59-000ea68e967bOAI: oai:DiVA.org:ltu-4628DiVA, id: diva2:977502
Note
Godkänd; 1992; 20080505 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2024-11-20Bibliographically approved

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Öberg, Sven

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