超精细结构
钻石
原子物理学
中心(范畴论)
方向(向量空间)
密度泛函理论
曲面(拓扑)
空位缺陷
材料科学
电子结构
零(语言学)
物理
凝聚态物理
分子物理学
结晶学
化学
几何学
量子力学
哲学
复合材料
语言学
数学
作者
Wolfgang Körner,Reyhaneh Ghassemizadeh,Daniel F. Urban,Christian Elsässer
出处
期刊:Physical review
日期:2022-02-17
卷期号:105 (8)
被引量:7
标识
DOI:10.1103/physrevb.105.085305
摘要
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (${\mathrm{NV}}^{\ensuremath{-}}$) defect complex in diamond located in the vicinity of (111)- or (100)-oriented surfaces with mixed (N,H)-terminations. We assess the stability and electronic properties of the ${\mathrm{NV}}^{\ensuremath{-}}$ center, and we study their dependence on the H:N ratio of the surface termination. The formation energy, the electronic density of states, the hyperfine structure, and the zero-field-splitting parameters of an ${\mathrm{NV}}^{\ensuremath{-}}$ center are analyzed as a function of its distance and orientation to the surface. We find stable ${\mathrm{NV}}^{\ensuremath{-}}$ centers with bulklike properties at distances of at least $\ensuremath{\sim}8$ \AA{} from the surface provided that the surface termination consists of at least 25% substitutional nitrogen atoms. The studied surface terminations have a minor effect on the ground-state properties, whereas the NV orientation has major effects. Our results indicate that axial NV centers near a flat 100% N-terminated (111) surface are the optimal choice for NV-based quantum sensing applications as they are the least influenced by the proximity of the surface.
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