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Donor-vacancy complexes in Ge: cluster and supercell calculations
Department of Physics, University of Aveiro, Campus Santiago.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Department of Physics, University of Aveiro, Campus Santiago.
Department of Physics, University of Aveiro, Campus Santiago.
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2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 23, p. 235213-1Article in journal (Refereed) Published
Abstract [en]

We present a comprehensive spin-density functional modeling study of the structural and electronic properties of donor-vacancy complexes (PV, AsV, SbV, and BiV) in Ge crystals. Special attention is paid to spurious results which are related to the choice of the boundary conditions (supercell-cluster approach), the resulting band-gap width, and the choice of the points to sample the Brillouin zone. The underestimated energy gap, resulting from the periodic conditions together with the local-density approximation to the exchange-correlation energy, leads to defect-related gap states that are strongly coupled to crystalline states within the center of the zone. This is shown to produce a strong effect even on relative energies. Our results indicate that in all E centers the donor atom occupies a nearly substitutional site, as opposed to the split-vacancy form adopted by the SnV complex in Si. The E centers can occur in four charge states, from positive to double negative, and produce occupancy levels at E(0/+)=Ev+0.1 eV, E(-/0)=Ev+0.3 eV, and E(=/-)=Ec-0.3 eV.

Place, publisher, year, edition, pages
2006. Vol. 73, no 23, p. 235213-1
National Category
Computational Mathematics
Research subject
Scientific Computing
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URN: urn:nbn:se:ltu:diva-3813DOI: 10.1103/PhysRevB.73.235213ISI: 000238696600067Scopus ID: 2-s2.0-33745481239Local ID: 1a743b50-bc42-11db-a46c-000ea68e967bOAI: oai:DiVA.org:ltu-3813DiVA, id: diva2:976674
Note
Validerad; 2006; 20070214 (kani)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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