Spin-density study of the silicon divacancy
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© 1998 American Physical Society (APS). This is the accepted version of the following article: Pesola, M. & von Boehm, J. & Pöykkö, S. & Nieminen, Risto M. 1998. Spin-density study of the silicon divacancy. Physical Review B. Volume 58, Issue 3. 1106-1109. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.58.1106, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.1106.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1998
Major/Subject
Mcode
Degree programme
Language
en
Pages
1106-1109
Series
Physical Review B, Volume 58, Issue 3
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.Description
Keywords
silicon divacancy, charge states
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Citation
Pesola, M. & von Boehm, J. & Pöykkö, S. & Nieminen, Risto M. 1998. Spin-density study of the silicon divacancy. Physical Review B. Volume 58, Issue 3. 1106-1109. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.58.1106.
