A comparison of the core exciton and nitrogen donor in diamond

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Abstract
We use molecular dynamics with self-consistent quantum chemistry to compare the dynamics of the relaxation processes around the core exciton in diamond with the properties of the nitrogen substitutional atom, which has the same valence electron configuration. Both show a substantial (111) relaxation, associated with the population of an anti-bonding orbital with a neighbouring carbon and not a Jahn-Teller effect. The relaxation into this stable state has no energy barrier in either case, and excites modes of vibration in the frequency range 50-75 meV, with a possible local mode for the core exciton. The lineshapes for the absorption and emission processes in the creation and recombination of the core exciton are obtained from the dynamic calculation.