Silicon vacancy in SiC: a high-spin state defect
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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3
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Applied Physics Letters, Volume 74, issue 2, pp. 221-223
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-state 4A2 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, R M, Laasonen, K E & Pöykkö, S 1999, 'Silicon vacancy in SiC: a high-spin state defect', Applied Physics Letters, vol. 74, no. 2, pp. 221-223. https://doi.org/10.1063/1.123299