School of Science, and Advanced Functional Material and Photoelectric Technology Research Institution, Hubei University of Automotive Technology, Shiyan 442002, People's Republic of China.
J Chem Phys. 2019 Feb 14;150(6):064110. doi: 10.1063/1.5081020.
Metal-molecule-metal junction is considered the basing block and key element of molecular spintronic devices, within which to generate spin polarized currents is one of the most fundamental issues for quantum computation and quantum information. In this paper, by employing a parallel triple orbital molecule junction with large inter-orbital tunneling couplings, we propose theoretically a bidirectional spin filter where both spin-up and spin-down currents could be obtained by simply adjusting the external magnetic field to different regimes along a single direction, and the filtered efficiencies could reach almost 100%. The Zeeman effect and the occupancy switching for the bonding and anti-bonding states are found to be responsible for the spin selective transport. We demonstrate that our scheme is robust for large parameter spaces of the orbital energy level, except the particle-hole symmetric point, and is widely suitable for the strong-, weak-, and non-interacting cases. To implement these problems, we use the Wilson's numerical renormalization group technique to treat such systems.
金属-分子-金属结被认为是分子自旋电子器件的基本构建块和关键元件,在这些器件中,产生自旋极化电流是量子计算和量子信息的最基本问题之一。在本文中,我们通过采用具有大轨道间隧道耦合的平行三轨道分子结,从理论上提出了一种双向自旋滤波器,通过简单地将外磁场调整到单一方向的不同区域,就可以同时获得自旋向上和自旋向下的电流,并且滤波效率几乎可以达到 100%。我们发现,对于单个方向上的不同区域,塞曼效应和键合态和反键合态的占据态开关是导致自旋选择输运的原因。我们证明,除了粒子-空穴对称点之外,我们的方案对于轨道能级的大参数空间是稳健的,并且广泛适用于强、弱和非相互作用的情况。为了实现这些问题,我们使用 Wilson 的数值重整化群技术来处理这些系统。