Cobalt-related impurity centers in diamond: electronic properties and hyperfine parameters

TL;DR

This study uses first principles calculations to analyze cobalt impurity centers in diamond, revealing their electronic properties, stability, and hyperfine parameters, and relates findings to experimentally observed Co-related centers.

Contribution

It provides detailed computational insights into the structure and properties of cobalt impurities in diamond, including their energetics and hyperfine interactions, which were previously not well understood.

Findings

Co impurity prefers a divacant site in diamond.

Cobalt impurities tend to attract nitrogen atoms nearby.

Results relate computational data to experimental Co-related centers.

Abstract

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.