Spin-density study of the silicon divacancy

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date

1998

Department

Department of Applied Physics

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Mcode

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Language

en

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Physical Review B, Volume 58, issue 3, pp. 1106-1109

Abstract

The possible charge states of the silicon divacancy V2 are studied using the local spin-density pseudopotential method. The ionic coordinates are relaxed without any symmetry constraints. We obtain the formation and binding energies as well as the ionization levels from total-energy calculations and use them to discuss several experiments. We find using the 216-atom-site supercell that V02 and V−2 have a “mixed” structure that includes both pairing and resonant-bond characters, V02 being more of the pairing type and V−2 more of the resonant-bond type.

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Keywords

defect in silicon, structure

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DOI

10.1103/PhysRevB.58.1106

Citation

Pesola, M, von Boehm, J, Pöykkö, S & Nieminen, R M 1998, 'Spin-density study of the silicon divacancy', Physical Review B, vol. 58, no. 3, pp. 1106-1109. https://doi.org/10.1103/PhysRevB.58.1106

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https://urn.fi/URN:NBN:fi:aalto-202510087652

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[article-cris] Perustieteiden korkeakoulu / SCI