Spin–orbit coupling and Jahn–Teller effect in T(d) symmetry: an ab initio study on the substitutional nickel defect in diamond

We analyse the spin–orbit and Jahn–Teller interactions in [Formula: see text] 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-level 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 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. This article is part of the Theo Murphy meeting issue ‘Diamond for quantum applications’.