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(CAs)2-hydrogen defects in GaAs: a first-principles study
University of Exeter.
University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
University of Newcastle Upon Tyne.
1997 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 55, no 23, p. 15576-15580Article in journal (Refereed) Published
Abstract [en]

Hydrogen-related local vibrational modes at 2643, 2651, 2688, 2725, 2729, and 2775 cm-1 are thought to arise from C-H stretch modes from defects similar to the hydrogen-passivated carbon acceptor complex CAsH. These lines appear in samples that are grown using trimethylgallium metalorganic precursors, and it has been suggested that the 2688-, 2725-, 2729-, and 2775-cm-1 bands may be due to CAs dimers decorated with one or more H atoms. We present here the structures, energies, and vibrational modes of (CAs)2, (CAs)2H, and (CAs)2H2 complexes obtained from ab initio local-density-functional cluster calculations to investigate these assignments.

Place, publisher, year, edition, pages
1997. Vol. 55, no 23, p. 15576-15580
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-3955DOI: 10.1103/PhysRevB.55.15576ISI: A1997XH33500048Local ID: 1cccff80-151b-11dd-b7d2-000ea68e967bOAI: oai:DiVA.org:ltu-3955DiVA, id: diva2:976817
Note
Godkänd; 1997; 20080428 (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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