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Local-density-functional calculations of the vacancy-oxygen center in Ge
University of Exeter.
University of Exeter.
University of Aveiro.
University of Aveiro.
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2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 11Article in journal (Refereed) Published
Abstract [en]

We carry out a comprehensive density-functional study of the vacancy-oxygen (VO) center in germanium using large H-terminated Ge clusters. The importance of a nonlinear core correction to account for the involvement of the 3d electrons in Ge-O bonds is discussed. We calculate the electrical levels and the vibrational modes of VO0, VO-, and VO= finding close agreement with experiment. We also explore the reorientation, migration, and dissociation mechanisms of neutral and negatively charged VO and compare the calculated energy barriers with experimental data. We conclude that the defect is likely to anneal through both mechanisms.

Place, publisher, year, edition, pages
2007. Vol. 75, no 11
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-5276DOI: 10.1103/PhysRevB.75.115206ISI: 000245329600067Scopus ID: 2-s2.0-34047167490Local ID: 3561d070-6b2f-11dc-9e58-000ea68e967bOAI: oai:DiVA.org:ltu-5276DiVA, id: diva2:978150
Note
Validerad; 2007; Bibliografisk uppgift: Paper id:: 115206; 20070925 (bajo)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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