Color centers in diamond have emerged as leading solid-state “artificial atoms” for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that combine stable spin and optical properties of the nitrogen vacancy (${\mathrm{NV}}^{-}$) with the spectral stability of the silicon vacancy (${\mathrm{SiV}}^{-}$) centers in diamond, with recent research identifying other group-IV color centers with superior properties. In this paper, we investigate a class of diamond quantum emitters from first principles, the group-III color centers, which we show to be thermodynamically stable in a spin-1, electric-field-insensitive structure. From ab initio electronic structure methods, we characterize the product Jahn-Teller (pJT) effect present in the excited-state manifold of these group-III color centers, where we capture symmetry-breaking distortions associated with strong electron-phonon coupling. These predictions can guide experimental identification of group-III vacancy centers and their use in applications in quantum information science and technology.

中文翻译：

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钻石中的III类量子缺陷是自旋1色心

钻石的色心已成为从量子感测到量子网络等一系列量子技术的领先固态“人造原子”。目前正在进行协调研究活动，以发现结合了氮空位的稳定自旋和光学特性的新色心（${\mathrm{内华达州}}^{-}$）与硅空位（${\mathrm{战车}}^{-}$）以钻石为中心，而最近的研究发现其他IV类色彩中心具有更好的性能。在本文中，我们从第一个原理（III类色中心）研究了一类金刚石量子发射器，我们证明它们在自旋1电场不敏感的结构中具有热力学稳定性。从从头电子结构的方法，我们表征产物本的Jahn-Teller（PJT）效果在这些III族色中心的激发态歧管，其中具有强电子声子耦合相关我们捕获对称破裂失真。这些预测可以指导对第三类空缺中心的实验性识别及其在量子信息科学和技术中的应用。