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- W4387686925 abstract "We analyze the spin-orbit and Jahn-Teller interactions in $T_d$ 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." @default.
- W4387686925 created "2023-10-17" @default.
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- W4387686925 date "2023-09-04" @default.
- W4387686925 modified "2023-10-18" @default.
- W4387686925 title "Spin-orbit coupling and Jahn-Teller effect in $T_d$ symmetry: an textit{ab initio} study on the substitutional nickel defect in diamond" @default.
- W4387686925 doi "https://doi.org/10.48550/arxiv.2310.08591" @default.
- W4387686925 hasPublicationYear "2023" @default.
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