Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles methods which are responsible for recently observed optically detected magnetic resonance signal. Here, we report ab initio analysis of the correlated electronic structure of this center by density matrix renormalization group and Kohn-Sham density functional theory methods. By establishing the nature of the bright and dark states as well as the position of the energy levels, we provide a complete description of the magneto-optical properties and corresponding radiative and non-radiative routes which are responsible for the optical spin polarization and spin dependent luminescence of the defect. Our findings pave the way toward advancing the identification and characterization of room temperature quantum bits in two-dimensional solids.

通过负责最近观察到的光学检测到的磁共振信号的第一原理方法，可以确定六维氮化硼中顺磁性和旋光性硼空位的二维关联高声子轨道。在这里，我们通过密度矩阵重归一化组和Kohn-Sham密度泛函理论方法报告了该中心相关电子结构的从头算分析。通过建立明暗状态的性质以及能级的位置，我们提供了磁光特性以及相应的辐射和非辐射路径的完整描述，这些信息负责光学自旋极化和自旋相关缺陷的发光。