Electronic properties and hyperfine fields of nickel-related complexes in diamond

TL;DR

This study uses first principles calculations to analyze the electronic and hyperfine properties of nickel-related defect centers in diamond, confirming some models and providing new structural insights.

Contribution

It offers a comprehensive first-principles analysis of nickel defect complexes in diamond, validating and refining existing microscopic models.

Findings

Confirmed several models explaining experimental data.

Discarded some previously proposed models.

Provided new structural insights into defect centers.

Abstract

We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in isolated configurations or forming complexes with other defects, such as vacancies and boron and nitrogen dopants. The results, in terms of spin, symmetry, and hyperfine fields, were compared with the available experimental data on electrically active centers in synthetic diamond. Several microscopic models, previously proposed to explain those data, have been confirmed by this investigation, while some models could be discarded. We also provided new insights on the microscopic structure of several of those centers.