Spin Manipulation through A Molecular Junction Based on Nuclear Berry Curvature Effect

Nuclear Berry curvature effects arise from going beyond the Born-Oppenheimer approximation and lead to pseudo-magnetic fields for nuclear motion. When a spin-orbit coupling is considered, different pseudo-magnetic fields must be applied to nuclear wavepackets associated with different electronic spins. We calculate electronic and spin currents through a molecular junction by utilizing a nonequilibrium Green's function approach, taking into account the electronic friction tensor and the relevant pseudo-magnetic fields. In the large voltage limit, we report significant spin polarization with decaying and oscillating signatures. These results are consistent with a magnetic AFM CISS experiment.