Ab initio Calculation of Impurity–Vacancy Complexes in Diamond at High Pressure

Optical centers in diamond are possible candidates for single-photon emitters for applications in quantum communication, biology, and medicine. The study of the pressure dependence of zero-phonon lines of these centers can provide deeper insight into the electronic and structural properties of optical centers. These studies can also be useful for fine tuning the photon emission of optical centers in diamond by applying mechanical stresses. The results of ab initio calculations obtained in the study show that the pressure dependence of the position of zero-phonon lines is attributed to the electron density redistribution, whereas the effects associated with an increase in the binding energy under pressure turn out to be an order of magnitude weaker.