论文标题
NV中心的稳定性和电子结构在钻石中的位错核心
Stability and electronic structure of NV centers at dislocation cores in diamond
论文作者
论文摘要
我们提出了一个密度功能理论分析，该分析对位于或接近30 $^\ circ $的核心和90 $^\ circ $ circ $ proct $ partial Glide位于Diamond中的负电荷氮无效（NV）缺陷复合物。在此类结构扭曲的环境中，NV中心的形成能，状态的电子密度，结构变形，超细结构和零视场分裂参数。与晶体钻石的大容量值相比，位错芯处的NV中心的形成能高达3 eV。我们发现，当NV中心的轴平行于与位错线平行时，实现了30 $^\ circ $部分滑动位错的NV中心的最低能量配置。这种特殊的配置具有稳定的三重态基态。它的超细常数和零场分裂参数仅偏离大体NV中心值3％。因此，这是一个有趣的候选者，用于沿错位线的NV中心线性阵列的自组装。
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV) defect complex located at or close to the core of 30$^\circ$ and 90$^\circ$ partial glide dislocations in diamond. Formation energies, electronic densities of states, structural deformations, hyperfine structure and zero-field splitting parameters of NV centers in such structurally distorted environments are analyzed. The formation energies of the NV centers are up to 3 eV lower at the dislocation cores compared to the bulk values of crystalline diamond. We found that the lowest energy configuration of the NV center at the core of a 30$^\circ$ partial glide dislocation is realized when the axis of the NV center is oriented parallel to the dislocation line. This special configuration has a stable triplet ground state. Its hyperfine constants and zero field splitting parameters deviate by only 3% from values of the bulk NV center. Hence, this is an interesting candidate for a self-assembly of a linear array of NV centers along the dislocation line.
