钻石
超精细结构
堆积
凝聚态物理
空位缺陷
叠加断层
材料科学
Crystal(编程语言)
晶体缺陷
原子物理学
分子物理学
物理
核磁共振
计算机科学
复合材料
程序设计语言
作者
Wolfgang Körner,Daniel F. Urban,Christian Elsässer
出处
期刊:Physical review
日期:2021-02-15
卷期号:103 (8)
被引量:5
标识
DOI:10.1103/physrevb.103.085305
摘要
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, extrinsic stacking faults, and coherent twin boundaries 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 and zero-field splitting 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 $\ensuremath{\approx}6\phantom{\rule{4pt}{0ex}}\text{\AA{}}$) away from defect planes already show bulklike behavior.
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