Spin-orbit coupling and Jahn-Teller effect in $T_d$ symmetry: an \textit{ab initio} study on the substitutional nickel defect in diamond
Materials Science
2023-10-16 v1 Quantum Physics
Abstract
We analyze the spin-orbit and Jahn-Teller interactions in 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.
Keywords
Cite
@article{arxiv.2310.08591,
title = {Spin-orbit coupling and Jahn-Teller effect in $T_d$ symmetry: an \textit{ab initio} study on the substitutional nickel defect in diamond},
author = {Gergő Thiering and Adam Gali},
journal= {arXiv preprint arXiv:2310.08591},
year = {2023}
}