Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride
Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride
复制标题
六方氮化硼中带负电荷硼空位量子比特的从头算理论
DOI：
10.1038/s41524-020-0305-x
复制
发表时间：
2020-04-24
影响因子：
9.7
通讯作者：
Gali, Adam
中科院分区：
文献类型：
--
作者：
Ivady, Viktor;Barcza, Gergely;Gali, Adam
利用第一性原理方法确定了六方氮化硼中顺磁性和光学活性硼空位的二维高度相关轨道与声子耦合，这些轨道是最近观测到的光学探测磁共振信号的原因。本文采用密度矩阵重整化群和Kohn-Sham密度泛函理论方法从头算分析了该中心的相关电子结构。通过建立亮态和暗态的性质以及能级的位置，我们提供了一个完整的描述磁光性质和相应的辐射和非辐射路线，这是导致光学自旋极化和自旋依赖发光的缺陷。我们的发现为推进二维固体中室温量子比特的识别和表征铺平了道路。
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.