Dynamical simulation of chiral induced spin-polarization and magnetization

Abstract: Despite generally lacking ferromagnetic properties or strong spin-orbit coupling, electrons in chiral molecules exhibit unique spin-dependent transport behavior, known as chiral-induced spin selectivity (CISS). This phenomenon implies a profound connection between chirality and spin, and draws attention to the link between chirality and magnetism. Experiments in recent years have shown that chirality can induce spin-polarizations and magnetizations, providing fresh insights into interpreting chirality-related biochemical processes and designing nano-magnetic devices. In this paper, we present a dynamical theoretical model aimed at elucidating how charge-polarization combined with the CISS leads to spin-polarization and magnetization. Our theoretical model successfully explains the spin-polarization and magnetization observed in three types of experiments, where the charge-polarization is induced in the chiral molecules by the dispersion interaction, gate voltage, and molecular adsorption. The model simulates a clear time evolution process and provides a comprehensive theoretical framework for this field.