The spin state of the neutral silicon vacancy in 3C-SiC

P. Deák, J. Miró, A. Gali, L. Udvardi, H. Overhof

Research output: Contribution to journalArticle

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Abstract

Recent theoretical studies show that the neutral silicon vacancy (VSi) in cubic silicon carbide (3C-SiC) exhibits negligible Jahn-Teller distortion. This provides an opportunity to study the energy sequence of different multiplets in a vacancy with genuine Td symmetry. Calculations using the local spin density approximation give a spin triplet as ground state. The determination of the true ground state requires, however, the incorporation of configuration interactions. Using multiconfigurational self-consistent field calculations we show that the ground state of the neutral V0Si in 3C-SiC is a spin singlet. The calculated energy difference, ∼0.1 eV, in favor of the singlet spin state would still allow the experimental observation of the triplet state at high temperature.

Original languageEnglish
Pages (from-to)2103-2105
Number of pages3
JournalApplied Physics Letters
Volume75
Issue number14
Publication statusPublished - Oct 4 1999

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silicon
ground state
silicon carbides
configuration interaction
atomic energy levels
self consistent fields
fine structure
energy
symmetry
approximation

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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The spin state of the neutral silicon vacancy in 3C-SiC. / Deák, P.; Miró, J.; Gali, A.; Udvardi, L.; Overhof, H.

In: Applied Physics Letters, Vol. 75, No. 14, 04.10.1999, p. 2103-2105.

Research output: Contribution to journalArticle

Deák, P, Miró, J, Gali, A, Udvardi, L & Overhof, H 1999, 'The spin state of the neutral silicon vacancy in 3C-SiC', Applied Physics Letters, vol. 75, no. 14, pp. 2103-2105.
Deák, P. ; Miró, J. ; Gali, A. ; Udvardi, L. ; Overhof, H. / The spin state of the neutral silicon vacancy in 3C-SiC. In: Applied Physics Letters. 1999 ; Vol. 75, No. 14. pp. 2103-2105.
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