论文标题
扩展缺陷对钻石中NV中心的地层能量，超细结构和零场分裂的影响
Influence of extended defects on the formation energy, the hyperfine structure, and the zero-field splitting of NV centers in diamond
论文作者
论文摘要
我们提出了位于钻石中心的氮胶囊（NV）的密度功能理论分析，该分析位于扩展的缺陷附近，即固有的堆叠断层（ISF），外部堆叠断层（ESF），以及在\ {11111 \ {111 \ {111 \ {111 \ reshond Twin Blibores in \ {111 \ {111 \ {111 \ reshond cymond} planals中。相对于散装晶体，接近扩展缺陷的NV中心的几个位点在能量上是优选的。这表明NV中心可能会在扩展的缺陷下富集。我们在扩展缺陷处报告了NV中心的超细结构（HFS）和零视野拆分（ZFS）参数，这些缺陷通常偏离约10 \％，但在某些情况下，与其整体值最高为90 \％。此外，我们发现扩展缺陷对NV中心的影响很短：NV中心大约是三层（对应于$ \ sim6 $ $ \ Mathring {a} $，远离缺陷飞机已经显示出散装的行为。
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.
