Cobalt-related impurity centers in diamond have been studied using first principles calculations. We computed the symmetry, formation and transition energies, and hyperfine parameters of cobalt impurities in isolated configurations and in complexes involving vacancies and nitrogen atoms. We found that the Co impurity in a divacant site is energetically favorable and segregates nitrogen atoms in its neighborhood. Our results were discussed in the context of the recently observed Co-related electrically active centers in synthetic diamond.
@article{arxiv.1307.2866,
title = {Cobalt-related impurity centers in diamond: electronic properties and hyperfine parameters},
author = {R. Larico and L. V. C. Assali and W. V. M. Machado and J. F. Justo},
journal= {arXiv preprint arXiv:1307.2866},
year = {2013}
}