Influence of extended defects on the formation energy, the hyperfine structure, and the zero-field splitting of NV centers in diamond

TL;DR

This study uses density functional theory to analyze how extended defects in diamond affect the formation energy, hyperfine structure, and zero-field splitting of NV centers, revealing localized effects and potential enrichment at defect sites.

Contribution

It provides the first detailed theoretical analysis of NV centers near extended defects, highlighting their energetic preferences and altered quantum properties.

Findings

NV centers are energetically favored near extended defects.

Hyperfine and zero-field splitting parameters can deviate significantly from bulk values.

Effects of extended defects are short-range, about 6 Å from defect planes.

Abstract

We present a density functional theory analysis of nitrogen-vacancy (NV) centers in diamond which are located in the vicinity of extended defects, namely intrinsic stacking faults (ISF), extrinsic stacking faults (ESF), and coherent twin boundaries (CTB) on \{111\} planes in diamond crystals. Several sites for NV centers close to the extended defects are energetically preferred with respect to the bulk crystal. This indicates that NV centers may be enriched at extended defects. We report the hyperfine structure (HFS) and zero-field splitting (ZFS) parameters of the NV centers at the extended defects which typically deviate by about 10\% but in some cases up to 90\% from their bulk values. Furthermore, we find that the influence of the extended defects on the NV centers is of short range: NV centers that are about three double layers (corresponding to $\sim6$ $\mathring{A}$ away from defect planes already show bulk-like behavior.