Spin Polarization through A Molecular Junction Based on Nuclear Berry Curvature Effects

For coupled nuclear-electronic systems with spin-orbit coupling, nuclear wave packets associated with different electronic spins experience different nuclear Berry curvatures i.e. different pseudo-magnetic fields. In this letter, for one such system (a generic, two-orbital two-lead model representing the simplest molecular junction), we calculate the electronic current by utilizing a nonequilibrium Green's function approach, while taking into account the electronic friction tensor which incorporates the relevant (Berry) pseudo-magnetic field and the effect of the junction leads. We report significant spin polarization of the current with decaying and oscillating signatures in the large voltage limit. These results are consistent with magnetic AFM chiral-induced spin selectivity experiments.