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Quantum Chemistry

Spin-orbit coupling and Jahn-Teller effect in Td symmetry: an ab initio study on the substitutional nickel defect in diamond

arXiv
Authors: Gergő Thiering, Adam Gali

Year

2023

Paper ID

55191

Status

Preprint

Abstract Read

~2 min

Abstract Words

91

Citations

N/A

Abstract

We analyze the spin-orbit and Jahn-Teller interactions in Td symmetry that are relevant for substitutional transition metal defects in semiconductors. We apply our theory to the substitutional nickel defect in diamond and compute the appropriate fine-leve structure and magneto-optical parameters by means of hybrid density functional theory. Our calculations confirm the intepretations of previous experimental findings that the 2.56-eV and 2.51-eV optical centres are associated with this defect. Our analysis of the electronic structure unravels possible mechanisms behind the observed optical transitions and the optically detected magnetic resonance signal, too.

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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
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  • We analyze the spin-orbit and Jahn-Teller interactions in Td symmetry that are relevant for substitutional transition metal defects in semiconductors.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2310.08591 [2] arXiv https://arxiv.org/abs/2310.08591 [3] Publisher https://arxiv.org/abs/2310.08591

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