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Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium
School of Physics, University of Exeter.
School of Physics, 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: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 19, p. 195208-Article in journal (Refereed) Published
Abstract [en]

Large vacancy clusters, or voids, formed during crystal growth have been reported in Ge. The divacancy is a precursor to such clusters, and is believed to be stable up to 150 or 180 °C. It is also believed to form in Ge irradiated at room temperature where single vacancies are mobile. Density functional theory (DFT) cluster calculations have been performed to calculate the energy barriers for migration and dissociation of the divacancy. We find that the binding energy in the neutral charge state is ~1.5 eV and increases for negatively charged states. The migration energies were found to vary from 1.0 to 1.3 eV from the singly positive to the doubly negative charge states. These results line up well with an estimate of a migration barrier of 1.0 eV for the divacancy from experimental data. Therefore, we conclude that the divacancy in germanium will anneal by migration to trapping centers.

Place, publisher, year, edition, pages
2007. Vol. 75, no 19, p. 195208-
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-9636DOI: 10.1103/PhysRevB.75.195208ISI: 000246890800068Scopus ID: 2-s2.0-34347330254Local ID: 84c06740-8e97-11dc-a188-000ea68e967bOAI: oai:DiVA.org:ltu-9636DiVA, id: diva2:982574
Note
Validerad; 2007; 20071109 (evan)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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