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Donor-vacancy compl...
Donor-vacancy complexes in Ge : cluster and supercell calculations
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- Coutinho, J. (författare)
- Department of Physics, University of Aveiro, Campus Santiago
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- Öberg, Sven (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Torres, S. (författare)
- Department of Physics, University of Aveiro, Campus Santiago
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- Barroso, M. (författare)
- Department of Physics, University of Aveiro, Campus Santiago
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- Jones, R. (författare)
- School of Physics, University of Exeter
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- Briddon, P.R. (författare)
- School of Natural Science, University of Newcastle upon Tyne
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(creator_code:org_t)
- 2006
- 2006
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:23, s. 235213-1
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
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