Silicon vacancy in SiC: A high-spin state defect
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© 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in Applied Physics Letters, Volume 74, Issue 2 and may be found at http://scitation.aip.org/content/aip/journal/apl/74/2/10.1063/1.123299.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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221-223
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Applied Physics Letters, Volume 74, Issue 2
Abstract
We report results from spin-polarized ab initio local spin-density calculations for the silicon vacancy (VSi) in 3C– and 2H–SiC in all its possible charge states. The calculated electronic structure for SiC reveals the presence of a stable spin-aligned electron-state t2 near the midgap. The neutral and doubly negative charge states of VSi in 3C–SiC are stabilized in a high-spin configuration with S=1 giving rise to a ground state, which is a many-electron orbital singlet 3T1. For the singly negative VSi, we find a high-spin ground-state4A2 with S=3/2. In the high-spin configuration, VSi preserves the Td symmetry. These results indicate that in neutral, singly, and doubly negative charge states a strong exchange coupling, which prefers parallel electron spins, overcomes the Jahn–Teller energy. In other charge states, the ground state of VSi has a low-spin configuration.Description
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Torpo, L. & Nieminen, Risto M. & Laasonen, K. E. & Pöykkö, S. 1999. Silicon vacancy in SiC: A high-spin state defect. Applied Physics Letters. Volume 74, Issue 2. 221-223. ISSN 0003-6951 (printed). DOI: 10.1063/1.123299.